[gmx-developers] Single Point Energy Calculation

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 15 04:49:24 CEST 2009


XAvier Periole wrote:
> I think the best is to call mdrun using nstep = 0

... and an EM integrator.

Mark

>> Hi,
>>
>> I want to write an analysis script that calculates a single point 
>> energy without invoking mdrun. Since, the tpr file contains all the FF 
>> and topology information, is there a function that I can pass the TPR 
>> information to that will return the total PE of the system?
>>
>> Thanks,
>>
>> Ilya
>>
>>
>> -- 
>> Ilya Chorny Ph.D.
>>
>> _______________________________________________
>> gmx-developers mailing list
>> gmx-developers at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-developers-request at gromacs.org.
> 
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use thewww 
> interface or send it to gmx-developers-request at gromacs.org.
> 



More information about the gromacs.org_gmx-developers mailing list