[gmx-users] Extending the MD

[sun]

Hello Sapna
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:
> 
> Hi!!
> 
> After converting the tpr, while initiating mdrun, try adding the previous
> cpt file as well..
> 
> mdrun -s next.tpr -cpi previous.cpt
> 
> Thanks!
> 
> 
> Sapna Mayuri Borah
> c/o Dr. A. N. Jha
> Research student
> Tezpur University,
> India
> 
>> On Thu, May 26, 2016 at 4:31 PM, sun <sun.iba2 at gmail.com> wrote:
>> 
>> Hello
>> 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
>> and
>> 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
>> Suniba
>> 
>> Sent from my iPhone
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