Re: [gmx-users] Domain decomposition error tied to free energy perturbation

composition error tied to free > energy perturbation > Message-ID: <56ebeaa8.1050...@vt.edu> > Content-Type: text/plain; charset=windows-1252; format=flowed > > > > On 3/17/16 8:21 PM, Ryan Muraglia wrote: > > Hello, > > > > I have been attempting to carry out s

[gmx-users] Domain decomposition error tied to free energy perturbation

scent minimization. rcoulomb and rvdw are both set to 1.2. Any advice would be greatly appreciated. Thank you! -- Ryan Muraglia rmurag...@gmail.com -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

[gmx-users] Inconsistent behavior for bonds involving dummy atoms for alchemical perturbation

h I believe means I should be simulating the same state as the A2L which causes an error, but I got no warning from grompp. Any information or advice as to why I am seeing unexpectedly different behaviors depending on the direction of my mutation would be appreciated. Thank you! -- Ryan Muragl

[gmx-users] Relative alchemical free energy calculations: some confusion about options

what I described above. Thank you for reading, and for any advice you can offer! -- Ryan Muraglia rmurag...@gmail.com -- 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