Re: [gmx-users] Umbrella Sampling Force component output

Thanks Erik On 06/12/2013 01:50 PM, Erik Marklund wrote: Hi, No, I'm afraid not. pull-dim not only determines what components are to be printed, it also determines in what dimensions the force is to be applied during the simulation. Erik On 12 Jun 2013, at 13:32, Kenny Bravo Rodr

[gmx-users] Umbrella Sampling Force component output

Dear Gromacs Users, I runned and Umbrella Sampling simulation but I made a mistake in the value of the pull_dim option, so gromacs printed the z component of the force instead of the x component that i need (with the option -pf of mdrun). I have all files from the simulation. Is there a way to

[gmx-users] REMD simulation

original message -- > > Well either you use more replicas or you reduce the temperature > range ... > There is no way around! > > On Nov 19, 2012, at 5:54 PM, Kenny Bravo Rodriguez wrote: > > > Dear All, > > > > i am trying to performe

[gmx-users] Extending REMD simulations problem

e 0 par_fn 'test_1.xvg' node 0 par_fn 'test_1.mtx' node 0 par_fn 'test_1.ndx' Multi-checking simulation part ... OK Multi-checking simulation part ... OK Reading file testl_0.tpr, VERSION 4.5.5 (double precision) Reading file testl_1.tpr, VERSION 4.5.5 (double preci

[gmx-users] REMD simulation

Dear All, i am trying to performed REMD simulations using Gromacs. My question is concerning the temperature distribution and the number of replica. I need to run 24 replicas of my system with a temperature range of 290-400 K. How can I select the temperatures values for each replica? I tried t