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|
*-------------------------------------------------------------------------------
* Molecule: Water dimer
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested: Molcas/Gromacs interface
* Responsible person: Michael Stenrup
* Comments: Only run test if interface is installed
*-------------------------------------------------------------------------------
* Test if Gromacs is available and skip the test if not
> RM -FORCE TEST_GROMACS
> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
> EXPORT MOLCAS_DRIVER=molcas
> ENDIF
> SHELL $MOLCAS_DRIVER have_feature gromacs || touch TEST_GROMACS
> IF ( -FILE TEST_GROMACS )
> EXIT 36
> ENDIF
*-------------------------------------------------------------------------------
> FILE conf.gro
Water dimer
6
1SOLQM OW 1 -.155 -.011 .000
1SOLQM HW1 2 -.193 .076 .000
1SOLQM HW2 3 -.039 -.012 -.000
2SOL OW 4 .224 .016 .116
2SOL HW1 5 .264 -.036 .046
2SOL HW2 6 .253 -.035 .177
1.0 1.0 1.0
> EOF
*-------------------------------------------------------------------------------
> FILE index.ndx
[ System ]
1 2 3 4 5 6
[ QM ]
1 2 3
[ MM ]
4 5 6
> EOF
*-------------------------------------------------------------------------------
> FILE topol.top
#include "oplsaa.ff/forcefield.itp"
#include "oplsaa.ff/spc.itp"
#include "spcqm.itp"
[ system ]
Water dimer
[ molecules ]
SOLQM 1
SOL 1
> EOF
*-------------------------------------------------------------------------------
> FILE spcqm.itp
[ moleculetype ]
SOLQM 2
[ atoms ]
1 opls_116 1 SOLQM OW 1 -0.82
2 opls_117 1 SOLQM HW1 1 0.41
3 opls_117 1 SOLQM HW2 1 0.41
[ bonds ]
1 2 5
1 3 5
> EOF
*-------------------------------------------------------------------------------
> FILE grompp.mdp
define = -DFLEXIBLE
cutoff-scheme = group
pbc = no
rlist = 0
coulombtype = cut-off
rcoulomb = 0
vdwtype = cut-off
rvdw = 0
QMMM = yes
QMMM-grps = QM
QMMMscheme = slave
QMmethod = CASSCF
QMbasis = STO-3G
> EOF
*-------------------------------------------------------------------------------
> SHELL grompp_d -n index
> EXPORT GMX_NB_GENERIC=1
> EXPORT GMX_MAXBACKUP=-1
&GATEWAY
Gromacs
Simple
Basis
cc-pVDZ
Group
NoSym
NoCD
> DO WHILE
&SEWARD
&ESPF
External
Gromacs
MMIterations
1000
&SCF
&SLAPAF
Cartesian
> ENDDO
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Sun May 16 11:14:45 2021
*
#>> 1
#> POTNUC="8.406904165079"/12
#>> 2
#> POTNUC="8.406904165079"/6
#> SEWARD_MLTPL1X="-2.929075493170"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.151990197910"/5
#>> 3
#> POTNUC="8.330488832533"/6
#>> 4
#> SCF_ITER="10"/8
#> E_SCF="-75.970962302008"/8
#> ESPF_MULTIPOLES[0]="-0.752819898873"/6
#> ESPF_MULTIPOLES[1]="0.386250800750"/6
#> ESPF_MULTIPOLES[2]="0.366389834775"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.514593112495"/5
#> MLTPL__1[1]="0.613220870281"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.888517382152"/5
#> MLTPL__2[1]="-1.190723800984"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.040538644413"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.929056026566"/5
#>> 5
#> GRAD[0]="-0.115071426743"/6
#> GRAD[1]="0.019677647117"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.021208728872"/6
#> GRAD[4]="-0.002033169707"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.136280155615"/6
#> GRAD[7]="-0.017644477410"/6
#> GRAD[8]="0.0"/6
#> GRAD[0]="-0.111079997207"/6
#> GRAD[1]="0.022570752683"/6
#> GRAD[2]="0.000909608631"/6
#> GRAD[3]="-0.020148862836"/6
#> GRAD[4]="-0.004585171793"/6
#> GRAD[5]="-0.000382971531"/6
#> GRAD[6]="0.130114131918"/6
#> GRAD[7]="-0.018539419785"/6
#> GRAD[8]="-0.001527677072"/6
#>> 6
#>> 7
#>> 9
#> POTNUC="8.956225229938"/6
#> SEWARD_MLTPL1X="-2.899537245366"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.216082305578"/5
#>> 10
#> POTNUC="8.639481144356"/6
#>> 11
#> SCF_ITER="9"/8
#> E_SCF="-76.033071046673"/8
#> ESPF_MULTIPOLES[0]="-0.803427412056"/6
#> ESPF_MULTIPOLES[1]="0.369207951993"/6
#> ESPF_MULTIPOLES[2]="0.434450576177"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.593666699209"/5
#> MLTPL__1[1]="0.665253141256"/5
#> MLTPL__1[2]="0.000733051068"/5
#> MLTPL__2[0]="1.486567209594"/5
#> MLTPL__2[1]="-0.850251316531"/5
#> MLTPL__2[2]="0.007587528449"/5
#> MLTPL__2[3]="0.248494092025"/5
#> MLTPL__2[4]="-0.000974807357"/5
#> MLTPL__2[5]="-1.735061301619"/5
#>> 12
#> GRAD[0]="-0.074203425085"/6
#> GRAD[1]="-0.010388381793"/6
#> GRAD[2]="-0.000579464318"/6
#> GRAD[3]="-0.012203967692"/6
#> GRAD[4]="0.009936799139"/6
#> GRAD[5]="0.000005653727"/6
#> GRAD[6]="0.086407392777"/6
#> GRAD[7]="0.000451582653"/6
#> GRAD[8]="0.000573810592"/6
#> GRAD[0]="-0.045295231398"/6
#> GRAD[1]="-0.002191976033"/6
#> GRAD[2]="0.000950780740"/6
#> GRAD[3]="-0.008542195364"/6
#> GRAD[4]="0.004623901828"/6
#> GRAD[5]="0.000049633759"/6
#> GRAD[6]="0.052643527114"/6
#> GRAD[7]="-0.002369838286"/6
#> GRAD[8]="-0.001585720679"/6
#>> 13
#>> 14
#>> 16
#> POTNUC="9.436059760421"/6
#> SEWARD_MLTPL1X="-2.876432003757"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.273037607902"/5
#>> 17
#> POTNUC="9.144905834459"/6
#>> 18
#> SCF_ITER="8"/8
#> E_SCF="-76.034971646651"/8
#> ESPF_MULTIPOLES[0]="-0.800652535931"/6
#> ESPF_MULTIPOLES[1]="0.369050260230"/6
#> ESPF_MULTIPOLES[2]="0.431900981903"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.532951198099"/5
#> MLTPL__1[1]="0.675115620328"/5
#> MLTPL__1[2]="0.007762757622"/5
#> MLTPL__2[0]="1.131093484982"/5
#> MLTPL__2[1]="-0.762078200772"/5
#> MLTPL__2[2]="0.034036962527"/5
#> MLTPL__2[3]="0.436597940533"/5
#> MLTPL__2[4]="-0.007377445976"/5
#> MLTPL__2[5]="-1.567691425515"/5
#>> 19
#> GRAD[0]="0.021593385001"/6
#> GRAD[1]="-0.008439493013"/6
#> GRAD[2]="0.000288349626"/6
#> GRAD[3]="-0.003239234862"/6
#> GRAD[4]="0.007308453055"/6
#> GRAD[5]="-0.000032018135"/6
#> GRAD[6]="-0.018354150139"/6
#> GRAD[7]="0.001131039958"/6
#> GRAD[8]="-0.000256331492"/6
#> GRAD[0]="0.044854580897"/6
#> GRAD[1]="0.000948977364"/6
#> GRAD[2]="0.001354346616"/6
#> GRAD[3]="-0.000250088028"/6
#> GRAD[4]="0.001488125780"/6
#> GRAD[5]="0.000088684997"/6
#> GRAD[6]="-0.045135329124"/6
#> GRAD[7]="-0.002545432334"/6
#> GRAD[8]="-0.001764898692"/6
#>> 20
#>> 21
#>> 23
#> POTNUC="9.223965327605"/6
#> SEWARD_MLTPL1X="-2.886455069069"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.247613506386"/5
#>> 24
#> POTNUC="8.921933298864"/6
#>> 25
#> SCF_ITER="8"/8
#> E_SCF="-76.036451532891"/8
#> ESPF_MULTIPOLES[0]="-0.797531683548"/6
#> ESPF_MULTIPOLES[1]="0.367929203073"/6
#> ESPF_MULTIPOLES[2]="0.429861948277"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.563014161613"/5
#> MLTPL__1[1]="0.673160064110"/5
#> MLTPL__1[2]="0.008778254710"/5
#> MLTPL__2[0]="1.266341366963"/5
#> MLTPL__2[1]="-0.767332025921"/5
#> MLTPL__2[2]="0.040173422341"/5
#> MLTPL__2[3]="0.365242522457"/5
#> MLTPL__2[4]="-0.008610636062"/5
#> MLTPL__2[5]="-1.631583889420"/5
#>> 26
#> GRAD[0]="-0.032589722041"/6
#> GRAD[1]="-0.008608539311"/6
#> GRAD[2]="-0.000431037682"/6
#> GRAD[3]="-0.004388648885"/6
#> GRAD[4]="0.005236369067"/6
#> GRAD[5]="-0.000058512727"/6
#> GRAD[6]="0.036978370927"/6
#> GRAD[7]="0.003372170244"/6
#> GRAD[8]="0.000489550410"/6
#> GRAD[0]="-0.007254137392"/6
#> GRAD[1]="0.000621194900"/6
#> GRAD[2]="0.000751640844"/6
#> GRAD[3]="-0.001284305994"/6
#> GRAD[4]="-0.000426084670"/6
#> GRAD[5]="0.000070462538"/6
#> GRAD[6]="0.007484491409"/6
#> GRAD[7]="-0.000214406441"/6
#> GRAD[8]="-0.001336482785"/6
#>> 27
#>> 28
#>> 30
#> POTNUC="9.254103681779"/6
#> SEWARD_MLTPL1X="-2.883445758410"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.251131176145"/5
#>> 31
#> POTNUC="8.952035440128"/6
#>> 32
#> SCF_ITER="7"/8
#> E_SCF="-76.036521230223"/8
#> ESPF_MULTIPOLES[0]="-0.796956114256"/6
#> ESPF_MULTIPOLES[1]="0.367389356026"/6
#> ESPF_MULTIPOLES[2]="0.429824780736"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.561974238611"/5
#> MLTPL__1[1]="0.673818175098"/5
#> MLTPL__1[2]="0.011613167152"/5
#> MLTPL__2[0]="1.238233670542"/5
#> MLTPL__2[1]="-0.755778445621"/5
#> MLTPL__2[2]="0.054141837646"/5
#> MLTPL__2[3]="0.382020904433"/5
#> MLTPL__2[4]="-0.012310094280"/5
#> MLTPL__2[5]="-1.620254574975"/5
#>> 33
#> GRAD[0]="-0.026526111860"/6
#> GRAD[1]="-0.009169783233"/6
#> GRAD[2]="-0.000465908814"/6
#> GRAD[3]="-0.003547903678"/6
#> GRAD[4]="0.005379658540"/6
#> GRAD[5]="-0.000065184316"/6
#> GRAD[6]="0.030074015539"/6
#> GRAD[7]="0.003790124692"/6
#> GRAD[8]="0.000531093130"/6
#> GRAD[0]="-0.001186095295"/6
#> GRAD[1]="0.000203774150"/6
#> GRAD[2]="0.000758045817"/6
#> GRAD[3]="-0.000497433236"/6
#> GRAD[4]="-0.000326912530"/6
#> GRAD[5]="0.000092171812"/6
#> GRAD[6]="0.000762865110"/6
#> GRAD[7]="0.000132793358"/6
#> GRAD[8]="-0.001291839162"/6
#>> 34
#> GEO_ITER="5"/8
#> POTNUC="9.262233760261"/6
#> SEWARD_MLTPL1X="-2.880670146512"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-62.252056822287"/5
#> POTNUC="8.959888890349"/6
#> SCF_ITER="7"/8
#> E_SCF="-76.036565987284"/8
#> ESPF_MULTIPOLES[0]="-0.797548249992"/6
#> ESPF_MULTIPOLES[1]="0.367601377116"/6
#> ESPF_MULTIPOLES[2]="0.430246244600"/6
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.563014642301"/5
#> MLTPL__1[1]="0.673563242831"/5
#> MLTPL__1[2]="0.015490603990"/5
#> MLTPL__2[0]="1.225156182050"/5
#> MLTPL__2[1]="-0.749762404943"/5
#> MLTPL__2[2]="0.074345561186"/5
#> MLTPL__2[3]="0.391282240362"/5
#> MLTPL__2[4]="-0.017944971625"/5
#> MLTPL__2[5]="-1.616438422412"/5
#>> 35
#>> 36
>>EOF
|
