Re: [gmx-users] Replica Exchange with Solute Tempering

post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing listgmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > *

Re: [gmx-users] Question about HREMD in .log file

; > All of the Lambdas are 0 for all of the replicates and all of the dVcoul/dl > and dVvdw/dl are also zero. Does this mean all of my replicates have all > interactions turned on? If so, is it obvious where my mistake is based on > the mdp snippet I've included? > > Thank

Re: [gmx-users] Fwd: electrostatic potential map

is in. I hope this was a little bit helpful, -Andrew Ritchie The University of Texas at Austin Department of Chemistry and Biochemistry The Webb Group On Mon, May 13, 2013 at 7:04 AM, tarak karmakar wrote: > Dear All, > > I am running a simulation of ligand binding in a prot

[gmx-users] Biasing a dipole vector direction relative to the moment of inertia tensor eigenvectors

the orientation restraints function for umbrella sampling of dipole vector space and is there a straightforward way to interpret the biasing orientation region (which I believe is referred to as the observable in the manual) as spherical polar coordinates phi and psi? Thanks, Andrew Ritchie The Univers