[gmx-users] gmx bar

(0.05, 0,10, 0,15,...,1) are reported on X axis instead. Is it possible? Best regards, Davide Bonanni -- Davide Bonanni, PhD student Dept. Science and Drug Technology University of Turin (UniTO) - Italy Mobile +39 3409726272 <+39%20340%20

[gmx-users] Crash in minimization that involves dummy atoms

e same problem. Probably I'm missing something in the .mdp or there is some error I can not see. I tried to modify constraint but nothing changed. Any kind of suggestion is really appreciated, thank you in advance. Cheers, Davide Bonanni This is the first part of ligand's topology: "&q

[gmx-users] Help on MD performance, GPU has less load than CPU.

load than the CPU. This imbalance causes performance loss." I don't know how can improve the load on CPU more than this, or how I can decrease the load on GPU. Do you have any suggestions? Thank you in advance. Cheers, Davide Bonanni Initial and final part of LOG file here: Log file opened

Re: [gmx-users] Fwd: Relative free energy perturbation

aillist.sys.kth.se> > Cc: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Fwd: Relative free energy perturbation > Message-ID: <20170626120945.75215...@stfc.ac.uk> > Content-Type: text/plain; charset="US-ASCII" > > On Mon, 26 Jun 2017 12:25:19 +0200 > Davi

Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 158, Issue 165

] Fwd: Relative free energy perturbation > Message-ID: <20170626120945.75215...@stfc.ac.uk> > Content-Type: text/plain; charset="US-ASCII" > > On Mon, 26 Jun 2017 12:25:19 +0200 > Davide Bonanni <davide.bona...@unito.it> wrote: > > > 1) Can I perform the

[gmx-users] Fwd: Relative free energy perturbation

approaching to free energy perturbation and every kind of help and suggestion is really appreciated. Thank you very much in advance. Best regards, Davide Bonanni ---------- Davide Bonanni, PhD student Dept. Science and Drug Technology University of Turin