RE: [gmx-users] Help with free energy

2012-05-05 Thread Emanuel Birru
how to do it. Cheers, Emmanuel From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Justin A. Lemkul [jalem...@vt.edu] Sent: Saturday, May 05, 2012 12:59 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Help

Re: [gmx-users] Help with free energy

2012-05-04 Thread Justin A. Lemkul
Please keep all correspondence on the gmx-users list. I am not a private tutor and you have better odds of solving your problem by allowing others to provide input. On 5/4/12 8:01 PM, Milinda Samaraweera wrote: Hi Justin Im a very new to using Gromacs. I tried to reproduce the values in sh

Re: [gmx-users] Help with free energy

2012-05-04 Thread Justin A. Lemkul
On 5/4/12 3:56 PM, Milinda Samaraweera wrote: Hi Im trying to calculate the hydration free energy for the molecule Aniline And I get a free energy value about 10 kcal higher than the experimental value What I do is I couple vdw then charges from a dummy state and add the two delta G values usi