More precisely, the van der Waals energy depends on whether you turn off
the charges at the same time or after. It's a path-dependent quantity, not
a state function.
On Wed, Sep 20, 2017 at 12:33 PM, David van der Spoel
wrote:
> On 20/09/17 19:51, Nikhil Maroli wrote:
>
>> Dear all,
>>
>> How t
On 20/09/17 19:51, Nikhil Maroli wrote:
Dear all,
How to compute van der waals and electrostatic contribution to free energy
from fep simulation. I have used slow growth procedure using the
appropriate mdp files and followed fep tutorial.
Thanks in advance.
This is physically meaningless. You w
Dear all,
How to compute van der waals and electrostatic contribution to free energy
from fep simulation. I have used slow growth procedure using the
appropriate mdp files and followed fep tutorial.
Thanks in advance.
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