[gmx-users] INTERPRETING THE ENERGY VALUES AFTER SIMULATIONS IN GROMACS

Hi gromacs users, After protein ligand simulations, I want to do energy analysis. How to interpret the following data properly? What books and papers should we refer? Energy AverageErr.Est. RMSDTot-Drift

Re: [gmx-users] gmx xpm2ps

Subject: Re: [gmx-users] gmx xpm2ps "gmx xpm2ps -f hbmap.xpm - o hbplot.eps -rainbow red" -> "gmx xpm2ps -f hbmap.xpm -o hbplot.eps -rainbow red" You have a blanck space between the "-" and the "o". On Fri, Mar 31, 2017 at 5:52 PM Kulkarni R <alumniph

Re: [gmx-users] gmx xpm2ps

: [gmx-users] gmx xpm2ps On 3/31/17 11:27 AM, Kulkarni R wrote: > Hi gromacs users, > > > After completing production run, I gave this command > > > gmx xpm2ps -f hbmap.xpm - o hbplot.eps -rainbow red > > > However, I got error, > > > ---

[gmx-users] gmx xpm2ps

Hi gromacs users, After completing production run, I gave this command gmx xpm2ps -f hbmap.xpm - o hbplot.eps -rainbow red However, I got error, --- Program: gmx xpm2ps, VERSION 5.1.1 Source file:

[gmx-users] g_mmpbsa

Hi gromacs users, How to install mmpbsa using cgywin? I am using gromacs through cgywin. Thanks, Kulkarni.R -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read

Re: [gmx-users] LINEAR INTERACTION ENERGY

ynopsis gmx lie [-f [.edr>]] [-o [.xvg>]] [-nice ] [-b ] [-e ] [-dt ] [-[no]w] [-xvg ] [-Elj ] [-Eqq ] [-Clj ] [-Cqq ] [-ligand ] Curr Comput Aided Drug Des. 2015;11(3):237-44. On Thursday, March 16, 2017 12:15 PM, Kulkarni R <alumniphys...@hotmail.com> wrote: Hi gromacs

[gmx-users] LINEAR INTERACTION ENERGY

Hi gromacs users, In order to calculate delta G (Gibbs free energy) for protein ligand binding, what are the steps to be followed in Linear interaction energy? Are there any tutorials for the same? Thanks, Kulkarni.R -- Gromacs Users mailing list * Please search the archive at

Re: [gmx-users] COMMAND TO DISPLAY SIMULATION COMPLETION TIME

Thanks From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Nikhil Maroli Sent: Thursday, March 16, 2017 7:41 AM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: Re: