[gmx-users] How to set up constraint distcance pulling

Dear gmxers, I am performing COM pulling using GMX4.0.7, to obtain the PMF as a function of distance between the COMs of two molecules. However, quite strange resuluts are generated, i.e., the distance can not be fixed at the value defined by pull_init1. The pull opinions are given below.

Re: [gmx-users] How to set up constraint distcance pulling

On 6/7/12 7:38 AM, xiaowu759 wrote: Dear gmxers, I am performing COM pulling using GMX4.0.7, to obtain the PMF as a function of distance between the COMs of two molecules. However, quite strange resuluts are generated, i.e., the distance can not be fixed at the value defined by pull_init1. The

Re: [gmx-users] How to set up constraint distcance pulling

Date: Thu, 07 Jun 2012 07:59:27 -0400 From: Justin A. Lemkul jalem...@vt.edu Subject: Re: [gmx-users] How to set up constraint distcance pulling To: Discussion list for GROMACS users gmx-users@gromacs.org Message-ID: 4fd0979f.4020...@vt.edu Content-Type: text/plain; charset=ISO-8859-1; format

Re: [gmx-users] How to set up constraint distcance pulling

On 6/7/12 9:14 AM, xiaowu759 wrote: Date: Thu, 07 Jun 2012 07:59:27 -0400 From: Justin A. Lemkul jalem...@vt.edu mailto:jalem...@vt.edu Subject: Re: [gmx-users] How to set up constraint distcance pulling To: Discussion list for GROMACS users gmx-users@gromacs.org mailto:gmx-users@gromacs.org