On 7/6/18 11:58 AM, Santanu Santra wrote:
Hi all,
I have installed gromacs 5.0.4 in a parallel cluster. While I was
serching for gmx convert-tpr tool to extend my simulation that has been run
previously upto 15 ns (I want to continue the simulation upto 100 ns).
According to gromacs
Hi all,
I have installed gromacs 5.0.4 in a parallel cluster. While I was
serching for gmx convert-tpr tool to extend my simulation that has been run
previously upto 15 ns (I want to continue the simulation upto 100 ns).
According to gromacs documentation tpbconv_mpi tool is removed from
effnm old
>
> ?
>
> I apologize ahead if this sounds obvious.
>
> Kind regards,
> Gregory
>
> G
>
> et Outlook for Android<https://aka.ms/ghei36>
>
>
> From: Mark Abraham
> Sent: Wednesday, April 5, 19:25
> Subject: Re: [gmx-users] gmx convert-
-users] gmx convert-tpr problem
To: Discussion list for GROMACS users
Hi, As the messages suggest, if you would like to change the output names, you
can't append. If you would like to append, don't change the output names. The
old output files are there, but you've told mdrun to expect them t
Hi,
As the messages suggest, if you would like to change the output names, you
can't append. If you would like to append, don't change the output names.
The old output files are there, but you've told mdrun to expect them to
have different names, and to append to them, but used a checkpoint file
On 4/5/17 6:43 PM, Gregory Man Kai Poon wrote:
Hello all:
I am having problems extending my runs using convert-tpr in GROMACS 2016.1. In
the latest instance, for example, I have a 100-ns run that I want to extend to
200 ns. I used the convert-tpr command to get my new .tpr file:
gmx
Hello all:
I am having problems extending my runs using convert-tpr in GROMACS 2016.1. In
the latest instance, for example, I have a 100-ns run that I want to extend to
200 ns. I used the convert-tpr command to get my new .tpr file:
gmx convert-tpr -s md_0_100.tpr -until 200 -o
On 6/21/16 2:21 AM, amitbe...@chemeng.iisc.ernet.in wrote:
Hello gmx_users,
I was running a simulation and the wall time got exceeded in the cluster.
I am thinking to use gmx convert-tpr. -extend (time)
Does this method have any drawbacks. If so what other methods can I try to
resume my
Hello gmx_users,
I was running a simulation and the wall time got exceeded in the cluster.
I am thinking to use gmx convert-tpr. -extend (time)
Does this method have any drawbacks. If so what other methods can I try to
resume my simulation.
Regards,
Amit Behera
Research Scholar
Dept. of
gmx-us...@gromacs.org
Sent: Tuesday, 12 April 2016, 15:23
Subject: Re: [gmx-users] gmx convert-tpr, gmx check Q ?
On 4/12/16 8:16 AM, badamkhatan togoldor wrote:
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr
and gmx check. I have a little bit doubt in that. Simu
ct: Re: [gmx-users] gmx convert-tpr, gmx check Q ?
On 4/12/16 8:16 AM, badamkhatan togoldor wrote:
> Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr
> and gmx check. I have a little bit doubt in that. Simulation was
> calculating 5.000.000 steps, 10ns and it
On 4/12/16 8:16 AM, badamkhatan togoldor wrote:
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr
and gmx check. I have a little bit doubt in that. Simulation was
calculating 5.000.000 steps, 10ns and it has stopped due to the some cluster
time limit. So I want to
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr and
gmx check. I have a little bit doubt in that. Simulation was calculating
5.000.000 steps, 10ns and it has stopped due to the some cluster time limit. So
I want to continue it from that stopped step. So,
gmx
Dear GMX-Users,I have a technical question regarding to the gmx convert-tpr and
gmx check. I have a little bit doubt in that. Simulation was calculating
5.000.000 steps, 10ns and it has stopped due to the some cluster time limit. So
I want to continue it from that stopped step. So,
gmx
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