[gmx-users] continuation of simulation

[Dinesh Pinisetty]

Hi all,
         I have run a simulation for 4ns.I wanted to extend it to 10ns.So I
used,
tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr -extend 6000
When I used this it displayed 4685000(steps) and 9370 ps.Shouldn't it show
as 10000.Now by mistake at step 3747100 I killed the job.Now again I
extended it by using the same command which I mentioned earlier by 2000.Now
it displays as 5655000 and 11370 what does this mean.
Thanking you,
Dinesh....







From:gmx-users-bounces at gromacs.org on 11/09/2004 08:44 AM ZE8


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cc:   (bcc: Dinesh Pinisetty/dpinis1/LSU)

Subject:    Re: [gmx-users] continuation of simulation



Dear Dinesh,

Just to add to what Ran has said:

tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr -extend 6000

The "-e ener.edr" only exists in GROMACS 3.2.x and helps preserve accuracy
of runs under temperature/pressure coupling.

Use tpxout.tpr in place of topol.tpr in your MD run.

However, note that tpxout.tpr preserves whatever settings you have used for
topol.tpr, including the number of processors to be used for a parallel
run.


regards,
Choon-Peng

On 11/9/04 7:49 AM, "Ran Friedman" <ran at hemi.tau.ac.il> wrote:

> Dear Dinesh,
>
> use tpbconv to make a new input file for your run.
>
> Ran.
>
> Dinesh Pinisetty wrote:
>
>>
>>
>> Dear users,
>>            I have simulated a system for 4ns.Now I want to continue that
>> till 10 ns.How to start from where I left and rerun the simulation for
>> extended times.
>> Thanking you,
>> Dinesh.
>>
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