Re: [gmx-users] Replica Exchange MD using Gromacs

On 1/04/2011 6:52 PM, bsmith wrote: On 01/04/2011, at 6:29 PM, Mark Abraham wrote: On 1/04/2011 6:03 PM, Ruchi Gupta wrote: Dear gmx-users, I am facing some problems while running replica exchange MD using Gromacs. Few seconds after the job submission it ends with the following error mess

Re: [gmx-users] Replica Exchange MD using Gromacs

On 01/04/2011, at 6:29 PM, Mark Abraham wrote: On 1/04/2011 6:03 PM, Ruchi Gupta wrote: Dear gmx-users, I am facing some problems while running replica exchange MD using Gromacs. Few seconds after the job submission it ends with the following error message: " Initializing Replica Excha

Re: [gmx-users] Replica Exchange MD using Gromacs

On 1/04/2011 6:03 PM, Ruchi Gupta wrote: Dear gmx-users, I am facing some problems while running replica exchange MD using Gromacs. Few seconds after the job submission it ends with the following error message: " Initializing Replica Exchange Repl There are 6 replicas: Multi-checking the num

[gmx-users] Replica Exchange MD using Gromacs

Dear gmx-users, I am facing some problems while running replica exchange MD using Gromacs. Few seconds after the job submission it ends with the following error message: " Initializing Replica Exchange Repl There are 6 replicas: Multi-checking the number of atoms ... OK Multi-checking the integ

Re: [gmx-users] Replica Exchange MD using Gromacs

Thank you very much all for your consideration and fruitful advices. Regards, Monika On Wed, 2007-12-05 at 18:15 +1100, Mark Abraham wrote: > Xavier Periole wrote: > > > > Dear Monika, > > > > the setup of a REMD simulation is actually quite straightforward. > > In the following I describe steps

Re: [gmx-users] Replica Exchange MD using Gromacs

Xavier Periole wrote: Dear Monika, the setup of a REMD simulation is actually quite straightforward. In the following I describe steps that would lead you to have a REMD simulation running on a given system. The "success" of the simulation will depend entirely on the problem you are addressing

Re: [gmx-users] Replica Exchange MD using Gromacs

From: "Monika Sharma" <[EMAIL PROTECTED]> To: gmx-users@gromacs.org Date: Fri, 30 Nov 2007 17:04:07 +0530 (IST) Subject: [gmx-users] Replica Exchange MD using Gromacs Dear All, I am trying REMD for the first time using Gromacs. But I am not finding any much helpful material regardin

Re: [gmx-users] Replica Exchange MD using Gromacs

ou can search for > papers in which the simulations are performed via REMD.This will be helpful. > > > > Ozge. > > > > -Original Message- > > From: "Monika Sharma" <[EMAIL PROTECTED]> > > To: gmx-users@gromacs.org > > Date: Fri,

Re: [gmx-users] Replica Exchange MD using Gromacs

ch the simulations are performed via REMD.This will be helpful. > > Ozge. > > -Original Message- > From: "Monika Sharma" <[EMAIL PROTECTED]> > To: gmx-users@gromacs.org > Date: Fri, 30 Nov 2007 17:04:07 +0530 (IST) > Subject: [gmx-users] Replica Exchange

Re: [gmx-users] Replica Exchange MD using Gromacs

ov 2007 17:04:07 +0530 (IST) Subject: [gmx-users] Replica Exchange MD using Gromacs Dear All, I am trying REMD for the first time using Gromacs. But I am not finding any much helpful material regarding the replica exchange using Gromacs. Can anyone who has done REMD please let me know about a

[gmx-users] Replica Exchange MD using Gromacs

Dear All, I am trying REMD for the first time using Gromacs. But I am not finding any much helpful material regarding the replica exchange using Gromacs. Can anyone who has done REMD please let me know about any good tutorial where I can understand the way this replica exchange work in gromacs and