Re: [gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S)

Thanks for your information. On Wed, 18 Dec 2019 at 12:30, Groenhof, Gerrit wrote: > No, but this is possible in Charmm and in Amber. > Best, > Gerrit > > > > > Date: Wed, 18 Dec 2019 11:52:15 +0530 > > From: Muneeswaran S > > To: gmx-us...@gromacs.org

[gmx-users] Constant pH replica exchange MD in Gromacs

Good Morning Friends, I want to run Constant pH replica exchange MD for my peptides. Is that possible with GROMACS? please let me know. Its urgent. -- Gromacs Users mailing list * Please search the archive at

[gmx-users] Generating Ramachandran Plot monitoring movie.

Good Evening Friends, I had some problem with my MD analysis. I want to monitor the Ramachandran plot of some residues. My problem let say I had a tri peptide from which we can get 4 dihedral angles and we can only plot the ramachandran plot for the Mid residue that is second

[gmx-users] Gromacs error while running energy minimization step

I got the following error while running the gromacs *NOTE: disabling dynamic load balancing as it is only supported with dynamics, not with integrator 'steep'.Using 16 MPI threadsUsing 4 OpenMP threads per tMPI threadOn host localhost.localdomain 2 GPUs auto-selected for