[gmx-developers] Single Point Energy Calculation

[Ilya Chorny]

Can one call mdrun within analysis code without doing a system call?
Ilya


On Tue, Jul 14, 2009 at 7:49 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> 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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>>
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-- 
Ilya Chorny Ph.D.
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