RE: [gmx-users] Forces in source code

2010-12-12 Thread Berk Hess
on a free energy of two energy terms is usually not simply the sum of the two effects. Berk > Date: Mon, 13 Dec 2010 01:09:01 +0300 > Subject: Re: [gmx-users] Forces in source code > From: magistrpet...@gmail.com > To: gmx-users@gromacs.org > > Thank You! > I'll try

Re: [gmx-users] Forces in source code

2010-12-12 Thread Петр Попов
Thank You! I'll try to get what you writed, so, perhaps, I'll write about my success or its lack! 12 декабря 2010 г. 4:42 пользователь Mark Abraham написал: > > > On 12/12/10, Петр Попов wrote: > > Hello, dear gmx-users. > > I want to decompose PMF, but I can't use -rerun option for this > becau

Re: [gmx-users] Forces in source code

2010-12-11 Thread Mark Abraham
On 12/12/10, Петр Попов wrote: > Hello, dear gmx-users. > > I want to decompose PMF, but I can't use -rerun option for this > because I get this PMF due to pull force. And also .trr files are > large to do md with different energy groups to get PMF. > So, I need to adopt source code for this t

Re: [gmx-users] Forces in source code

2010-12-11 Thread Петр Попов
To protein-protein and protein-lipid components, for example. 2010/12/12 David van der Spoel : > On 2010-12-11 22.52, Петр Попов wrote: >> >> Hello, dear gmx-users. >> >> I want to decompose PMF, but I can't use -rerun option for this > > decompose into what? > >> because I get this PMF due to pul

Re: [gmx-users] Forces in source code

2010-12-11 Thread David van der Spoel
On 2010-12-11 22.52, Петр Попов wrote: Hello, dear gmx-users. I want to decompose PMF, but I can't use -rerun option for this decompose into what? because I get this PMF due to pull force. And also .trr files are large to do md with different energy groups to get PMF. So, I need to adopt sour