[gmx-users] Continuing a FEP alchemical
Hannes.Loeffler at stfc.ac.uk
Wed Dec 28 17:38:22 CET 2016
On Wed, 28 Dec 2016 17:24:08 +0100
Alex <alexanderwien2k at gmail.com> wrote:
> Thank for your response.
> You mean for the TI analysis, now problem if one .xvg file (e.g.
> case.3.xvg) has just 15 columns while another .xvg file (e.g.
> case.18.xvg) has 20 columns? and still the "alchemical analysis
> package" could be used to calculate the free energy change via TI
I suppose you mean David Mobley's tool. Yes, it can do that. You can
easily check that yourself though.
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