[gmx-developers] Single Point Energy Calculation

[Mark Abraham]

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.
>>
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