[gmx-users] Extending the MD
sun.iba2 at gmail.com
Thu May 26 13:08:29 CEST 2016
I tried adding previous.cpt but the following the following error appears:
"One out of the 4 files is either missing or renamed"
Sent from my iPhone
> On 26-May-2016, at 4:35 pm, SAPNA BORAH <sapnauser365 at gmail.com> wrote:
> After converting the tpr, while initiating mdrun, try adding the previous
> cpt file as well..
> mdrun -s next.tpr -cpi previous.cpt
> Sapna Mayuri Borah
> c/o Dr. A. N. Jha
> Research student
> Tezpur University,
>> On Thu, May 26, 2016 at 4:31 PM, sun <sun.iba2 at gmail.com> wrote:
>> I started a 100 ns ns pro-lig simulation which was terminated accidently
>> at 53.33 ns. Then I restarted simulation with checkpoint file and
>> simulation ended at 100 ns. Now I have the md_0_1.tpr and next.tpr files
>> which were generated for 53.33 and 100 ns data reapectively and log, trr
>> file for both 53.33 and 100 ns MD. I have state.cpt, state_prev.cpt,
>> md_0_1.cpt. Now i want to extend the simulation upto 200 ns. So i gave the
>> following commands:
>> gmx convert-tpr -f md_0_1.tpr -extend 200000 -o next1.tpr
>> gmx mdrun -v next1.tpr
>> But, the mdrun started from initial step and time 0.00. That means
>> simulation is starting from begining and not after 100 ns to 200 ns. I am
>> confused if i am using the right .tpr file or shall I use checkpoint file.
>> Same results are obtained when i used next.tpr instead of md_0_1.tpr. When
>> i used checkpoint files (all three files in three different steps) the
>> simulation is starting from 53.33 ns. Plz suggest where I am going wrong.
>> With Regards
>> Sent from my iPhone
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