1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles rotdif.in rvecs.dat matrices.dat deffs.dat rotdif.out
TESTNAME='Rotational diffusion calculation test'
Requires netcdf mathlib
INPUT="-i rotdif.in"
cat > rotdif.in <<EOF
rng setdefault marsaglia
parm ../tz2.parm7
reference avgstruct.pdb [tz2avg]
trajin ../tz2.nc
rms R0 ref [tz2avg] @CA,C,N,O savematrices
rotdif rmatrix R0[RM] rseed 1 nvecs 10 dt 0.002 tf 0.190 ncorr 101 \
itmax 500 tol 0.000001 d0 0.03 order 2 rvecout rvecs.dat \
rmout matrices.dat deffout deffs.dat outfile rotdif.out
EOF
RunCpptraj "$TESTNAME"
DoTest rvecs.dat.save rvecs.dat
DoTest matrices.dat.save matrices.dat
DoTest deffs.dat.save deffs.dat
DoTest rotdif.out.save rotdif.out
EndTest
exit 0
|
