RE: [gmx-users] Energy Minimization Protocol for running Normal ModeAnalysis

Ming & Wall (2005) Quantifying Allosteric effects in Proteins. PROTEINS: Structure, function and bioinformatics http://www3.interscience.wiley.com/cgi-bin/fulltext/110445470/HTMLSTART They perform normal mode analysis for enzyme/apo-enzyme. Gives brief of preparation for analysis. Jo

RE: [gmx-users] Energy minimization problem with Double precision and mpi

; Subject: Re: [gmx-users] Energy minimization problem with Double > precision > > andmpi > > > > Josiah Zayner wrote: > >> I managed to install mdrun_d from CVS and the problem is fixed > > > > > >>> you didn't say which cvs solved your p

RE: [gmx-users] Energy minimization problem with Double precision and mpi

-Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Saturday, June 23, 2007 4:36 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Energy minimization problem with Double precision andmpi Josiah Zayner wrote: >

RE: [gmx-users] Energy minimization problem with Double precision and mpi

I managed to install mdrun_d from CVS and the problem is fixed -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Josiah Zayner Sent: Saturday, June 23, 2007 1:05 PM To: gmx-users@gromacs.org Subject: [gmx-users] Energy minimization problem with Double

[gmx-users] Energy minimization problem with Double precision and mpi

every value in the mdp file. I have tried different pdb files. Tried using grompp and grompp_d. Tried with -sort -shuffle and without. Is this another one of those compiler issues like genion? Any help would be great. Thanks, Josiah Zayner ___ gmx-use