[gmx-users] force calculations in PMF

[Alex]

Since I don't use WHAM or even know what it is, I can only guess that 
feeding pullf data sets the COM force as a function of time. Conversely, 
GMX reports COM pullf data when pulling is set up via pull code. And 
that is the pulling force acting upon the COM of the _pulled object_. 
So, I can guess here that you're supplying the force data for the COM of 
_the group subject to pulling_. It makes very little sense to me that a 
force would be prescribed for the entire system when the objective is to 
artificially move one subsystem relative to another.

This assumes I understood your question. :)

Alex


On 1/3/2017 8:22 PM, deepak bapat wrote:
> HI Alex!
>
>
>
> OK.. :-)
>
> 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.
>
> Regards
>
> Deepak
>
>
>
>
>
>
> 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
>>> consideration.
>>>
>>> Regards
>>>
>>> Deepak
>>>
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>