[gmx-users] To the GMX developers-distance restraints
jayant.james at gmail.com
Sat Apr 5 00:56:16 CEST 2008
To the GMX developers.
I am attempting to perform distance restrained energy minimization and I
have a specific doubt regarding the "define" parameter in em.mdp.
To specify distance restraints I include disre= simple in the em.mdp file.
Do I need to specify some thing like "define = -DDISRES"?
I have not seen some thing like this in the gromacs manual but I was going
thro the GMX discussion list and seen some folks define distance restraints
as "define = -DDISRES". I am under the impression that by specifying
disre=simple I automatically turn on distance restraints. Also I saw one
person had "gen_vel=yes" in em.mdp is this option possible .
Jayasundar Jayant James
Residence -24935864, cell-9841042164
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