Le 08/05/13 19:33, Christoph Junghans a écrit :
Date: Wed, 08 May 2013 16:34:46 +0200
From: Julian Garrec
Subject: Re: [gmx-users] Langevin thermostat implementation in GROMACS
vs AMBER
To: Discussion list for GROMACS users
Message-ID: <518a6286.8020...@epfl.ch>
Content-Type
quantities such as
the friction coeficient in equation 3.114 of the manual (v4.6.1).
Please help,
Sincerely,
Julian
Le 04/05/13 13:42, Julian Garrec a écrit :
Dear all,
I am trying to use stochastic dynamics in GROMACS to reproduce some
previous results that I got with the AMBER software
he same spirit).
3) Is 'bd-fric' of GROMACS equivalent to 'gamm_ln' of AMBER ?
Thanks for your help,
Julian
--
Julian Garrec, research associate
Web: https://sites.google.com/site/juliangarrec/
Équipe : Chimie et Biochimie Théoriques
Unité Mixte de Recherches CNRS UHP 756
Justin A. Lemkul wrote:
Julian Garrec wrote:
Justin A. Lemkul wrote:
Julian Garrec wrote:
Dear GROMACS users,
I am trying to equilibrate my system (monomeric protein in water) and
I want to use position restraint on heavy atoms of the solute using
the posre.itp file. For
Justin A. Lemkul wrote:
Julian Garrec wrote:
Dear GROMACS users,
I am trying to equilibrate my system (monomeric protein in water) and I
want to use position restraint on heavy atoms of the solute using the
posre.itp file. For some reason, grompp applies correctly the force
constant I
Dear GROMACS users,
I am trying to equilibrate my system (monomeric protein in water) and I
want to use position restraint on heavy atoms of the solute using the
posre.itp file. For some reason, grompp applies correctly the force
constant I want, but sets all the reference positions to zero. O
6 matches
Mail list logo
