Re: [gmx-users] Energy decomposition from FEP

2017-09-20 Thread Michael Shirts
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

Re: [gmx-users] Energy decomposition from FEP

2017-09-20 Thread David van der Spoel
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

[gmx-users] Energy decomposition from FEP

2017-09-20 Thread Nikhil Maroli
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. -- Gromacs Users mailing list * Please search the archive at http://www.groma