[gmx-users] ion mutation in FEP

Dear Users, I have been trying to carry out FEP calculations for a long time for mutation of Glutamine to Aspartic acid using gromacs 4.5.5. Unfortunately, some questions and problems arises during calculations. Here is the question of mine.With glutamine, the protein charge is -12. To neutralize

[gmx-users] QMMM number of thread

forward your kindly advices. regards, semran ipek küskü Istanbul Medeniyet University Engineering Physics Dept. ISTANBUL-TURKEI -- 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

Re: [gmx-users] QMMM number of thread

As said avobe, yes, the QM program manages its threads and memory > independently, as it is a external call (except for MOPAC). > > 3.- Needs third party software (Gaussian, ORCA...) or the libmopac library > provided at compilaton time. > > Javier > > > El 19/07/13 08:49, S