File: remd.dim

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-4
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 138,900 kB
  • sloc: cpp: 145,621; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (14 lines) | stat: -rw-r--r-- 307 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
 
Temperature REMD
&multirem
   exch_type = 'TEMPERATURE',
   group(1,:) = 1,2,
   group(2,:) = 3,4,
   desc = 'Temperature exchange from 300K to 400K'
/
Hamiltonian REMD
&multirem
   exch_type='HAMILTONIAN',
   group(1,:) = 1,3,
   group(2,:) = 2,4,
   desc = 'Protonated ASP to Deprotonated ASP mutation'
/