[gmx-users] force calculations in PMF
dubapat at gmail.com
Wed Jan 4 04:23:00 CET 2017
Let me try to put it this way.
In WHAM method we supply pullf files.
I had doubt regarding forces listed in those files.
Whether these values are for the entire system or the forces acting on the
particular group which is being pulled away.
On Wed, Jan 4, 2017 at 8:46 AM, Alex <nedomacho at gmail.com> wrote:
> There's a reason no one is replying: we can't understand your question. :)
> On 1/3/2017 8:09 PM, deepak bapat wrote:
>> Dear Gromacs users
>> I had a doubt regarding pull code.
>> Which force values are considered while calculations? ensemble average
>> values of the entire system or the forces acting on the group/atoms under
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Deepak U. Bapat
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