On 4/3/17 2:20 PM, ZHANG Cheng wrote:
Thank you. So if the below is correct, and it will run for 100 ns?
convert-tpr -s previous.tpr -extend 10 -o next.tpr
gmx mdrun -deffnm next -cpi previous.cpt
Have you tried it?
-Justin
--
==
4, 2017 02:12 AM
To: "gmx-users"<gmx-us...@gromacs.org>;
Subject: Re: [gmx-users] How to extend simulation?
On 4/3/17 2:07 PM, ZHANG Cheng wrote:
> (Following Justin's suggestion)
>
>
> Dear Gromacs Researchers,
> My old.mdp only sets 10 ns of simulation. Now it has
On 4/3/17 2:07 PM, ZHANG Cheng wrote:
(Following Justin's suggestion)
Dear Gromacs Researchers,
My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to
extend it to 100 ns.
As shown on
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Should I use
Hi,
Back up your files and try it :-) You will see that mdrun refuses to append
if you change -deffnm. So either don't append or don't change the name.
Mark
On Mon, Apr 3, 2017 at 8:09 PM ZHANG Cheng <272699...@qq.com> wrote:
> (Following Justin's suggestion)
>
>
> Dear Gromacs Researchers,
>
(Following Justin's suggestion)
Dear Gromacs Researchers,
My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to
extend it to 100 ns.
As shown on
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Should I use the following two lines of code for the
On 4/3/17 1:41 PM, ZHANG Cheng wrote:
Dear Gromacs Researchers,
My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to
extend it to 100 ns.
As shown on
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Should I use the following two lines of code for
Dear Gromacs Researchers,
My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to
extend it to 100 ns.
As shown on
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Should I use the following two lines of code for the files in the same folder?
grompp
