Hi all gromacs users,
I am new to GROMACS , please help me
I have following (NVT.mdp) (NPT.mdp) and (NVE.mdp) . I have three parts of
system, A, B and C.
I want to put thermostat on A and C and couple the tempereture and do not put
any thermostat on B.
In gromacs I want to do Following:
On 6/21/13 11:07 AM, Dwey wrote:
Hi gmx-users,
I almost reproduced free energy calculations of methane in water on
Justin's website. First of all, I am able to follow the workflow of
computing solvation free energy for several times with Gromacs version
4.5.7 and version 4.6.2 install
Dear Rajesh and Damas,
Thank you for your help.
I will try now.
Thanks again.
Sincerely,
Anh
-Original Message-
From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On
Behalf Of gmx-users-requ...@gromacs.org
Sent: Thursday, June 20, 2013 10:19 PM
To: gmx-users@groma
Hi gmx-users,
I almost reproduced free energy calculations of methane in water on
Justin's website. First of all, I am able to follow the workflow of
computing solvation free energy for several times with Gromacs version
4.5.7 and version 4.6.2 installed in two identical Linux boxes.
Howe
On Fri, Jun 21, 2013 at 8:33 AM, wrote:
> Can anyone tell me how to make a mdp file for gromacs mdrun on NVIDIA GPU
> card, the following is a mdp file which runs well on cpu, but when I add the
> option "-testverlet" to mdrun in order to run it on GPU, it returns error
> "nonbond potiential
On Fri, Jun 21, 2013 at 8:19 AM, maggin wrote:
> Hi,
>
> I want extract one frame from NPT to run MD
>
> because for md need npt.gro and npt.cpt
>
> So, if can we extract cpt of one frame?
No. A checkpoint file has only one frame, as you can see with gmxcheck
or gmxdump.
> and because I want to
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