[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

w 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 wrote: > Hi gromacs users, > > > After completing production run, I gave this comman

Re: [gmx-users] gmx xpm2ps

Thank you very much. From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Justin Lemkul Sent: Friday, March 31, 2017 4:52 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] gmx xpm2ps On 3/31/17 11:27 AM, Kulkarni R wrote: > Hi grom

[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: src/gromacs/commandline/cmdlineparser.

[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 http://www.gromacs.

Re: [gmx-users] LINEAR INTERACTION ENERGY

] [-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 wrote: Hi gromacs users, In order to calculate delta G (Gibbs free energy) for protein ligand binding, what are the steps to be followed in

[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 http://www.

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

[gmx-users] COMMAND TO DISPLAY SIMULATION COMPLETION TIME

Hi gromacs users, What is the command to display simulation completion time? 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 http://www.gromacs.org/Support/Maili