[gmx-users] pull.ppa doesn't work

hi everyone, I;m using umbrella sampling to calculate PMF My system is DPPC + water + protein In pull.ppa, I set runtype = umbrella ，reftype = com_t0， K1   = 5000  ，Pos1  = 0.0 0.0 6.0 However this came out when I finally type mdrun :   Reading parameter file pull.ppa ' for variable verb

Re: [gmx-users] pull.ppa doesn't work

Problem solved, thanks a lot! accomp lin wrote: > <http://www.mdbbs.org/tag-pull.html> > hi everyone, > > I;m using umbrella sampling to calculate PMF > > My system is DPPC + water + protein > In pull.ppa, I set runtype = umbrella ，reftype = com_t0， > K1 

[gmx-users] How to know the electrostatic potential at a given coordinate?

Hi everyone   I wish to know the electrostatic potential for any given position in my system (3-D). g_potential seems only calculate the sum potential in a slice of a simulation box. So is there any way to obtain the entire potential map for a system by existing gromacs tools?   Thanks in advan

[gmx-users] g_wham problem

  Dear all   Gromacs 3.3.3 seems to have a problem with g_wham and there is a fixed version from David Bostick of Scripps. So, does anybody has this fixed version of g_wham or is there anybody know that where I can find it?   My email address is " accomp...@student.dlut.edu.cn "   Thanks a lot J

Re: [gmx-users] g_wham problem

Oh, that would be convenient.   Thanks.   --- 09年8月3日，周一, Justin A. Lemkul 写道： 发件人: Justin A. Lemkul 主题: Re: [gmx-users] g_wham problem 收件人: "Discussion list for GROMACS users" 日期: 2009年8月3日,周一,上午9:01 accomp lin wrote: >  Dear all >  Gromacs 3.3.3 seems to have a problem