Thanks. In GMX, is there a tool for integrating the mean force from an
ensemble of configurations (in order to obtain the pmf)? Or does one
have to do that by other means?
Thanks,
Arneh
David van der Spoel wrote:
Arneh Babakhani wrote:
Hello,
Can someone please describe the general procedure for PMF (potential
of mean force) calculations using GROMACS? Is there an analysis tool
for this (I didn't see one), or a combination of tools? (Please
note: I'm not asking for details. I'm just seeking a general method
for calculating PMF. I can work out the details, I'm just not sure
where to begin!).
maybe you want to check the section about AFM pulling in the manual.
Thank you kindly,
Arneh
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