0.tpr.
-Original Message-
From: "Berk Hess" <[EMAIL PROTECTED]>
To: gmx-users@gromacs.org
Date: Fri, 23 Nov 2007 10:58:48 +0100
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange
MD
You need to supply the -np option.
In Gromacs 3.3 you don'
argument.
Berk.
From: "OZGE ENGIN" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange
MD
Date: Fri, 23 Nov 2007 11:44:47 +0200
Hi Berk,
I indicated the numbe
ssage-
From: "Berk Hess" <[EMAIL PROTECTED]>
To: gmx-users@gromacs.org
Date: Fri, 23 Nov 2007 10:58:48 +0100
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange MD
You need to supply the -np option.
In Gromacs 3.3 you don't need to set the -multi
have such a file: simul00.tpr
-Original Message-
From: "Berk Hess" <[EMAIL PROTECTED]>
To: gmx-users@gromacs.org
Date: Fri, 23 Nov 2007 10:58:48 +0100
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange MD
You need to supply the -np option.
In Gro
OTECTED]>
To: gmx-users@gromacs.org
Date: Fri, 23 Nov 2007 10:58:48 +0100
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange MD
You need to supply the -np option.
In Gromacs 3.3 you don't need to set the -multi option,
and -multi does not take an argument.
If you us
: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: Re: RE: [gmx-users] problem with mdrun performing replica exchange
MD
Date: Fri, 23 Nov 2007 11:44:47 +0200
Hi Berk,
I indicated the number of replicas with -multi option. In additon, I have
compiled Gromacs with MPI support.
t;
To: gmx-users@gromacs.org
Date: Fri, 23 Nov 2007 10:36:57 +0100
Subject: RE: [gmx-users] problem with mdrun performing replica exchange MD
>From: "OZGE ENGIN" <[EMAIL PROTECTED]>
>Reply-To: Discussion list for GROMACS users
>To: gmx-users@gromacs.org
>Subject: [gmx-
From: "OZGE ENGIN" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: [gmx-users] problem with mdrun performing replica exchange MD
Date: Fri, 23 Nov 2007 11:30:53 +0200
Hi All,
I am performing replica exchange molecular dyn
Hi All,
I am performing replica exchange molecular dynamics simulation(REMD). I have 16
replicas each of which has a peptide with different conformation. After
obtaining .tpr files (at desired temperatures) for each replicas, I loaded them
via mdrun, but I got the following error:
Fatal error:
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