Hi Tsjerk:
I only found free energy calculation in the manual but there is
nothing related to free energy pertubation stuff. Does anybody get
related .mdp/scrips to do so ? I would like to relax my system very
steadily.
THX
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Hi Albert,
You can use the free energy perturbation stuff. Check the manual.
Cheers,
Tsjerk
On Nov 25, 2011 7:43 AM, "Albert" wrote:
Dear all:
I am a new Gromacs user and I would like to relax my membrane system by
linear force constant:
NPT with protein and ligand heavy atoms annealing,
Dear all:
I am a new Gromacs user and I would like to relax my membrane system
by linear force constant:
NPT with protein and ligand heavy atoms annealing, force constant was
removed from 10.0-->0 Kal/mol during 10 ns.
Is it possible for Gromacs to introduced such kind of relaxation in
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