[gmx-users] Charge on the protein

relevant is this. Or do I change the force field Regards Raghuvir -- 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! * Please don't post (un)subscribe

[gmx-users] Need Help on Simulated annealing (Implicit Solvation)

--- Thanks and Regards Raghuvir-- 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

[gmx-users] help on replica exchange dynamics with gromacs

Dear friends Can someone help me with tutorial on replica exchange dynamics Thanks in advance Raghuvir -- 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

[gmx-users] help on mdrun

#$ -S /bin/bash # #$ -N umbrella0 #$ -e umbrella0.errout #$ -o umbrella0.out # #$ -pe mpi 16 echo -n Running on: /opt/openmpi/bin/mpirun -np 16 -machinefile /home/raghuvir/machines /share/apps/gromacs-4.5.3/bin/mdrunmpi -deffnm umbrella0 -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg echo Done

[gmx-users] Re: gmx-users Digest, Vol 83, Issue 217

distance 0 pull_ngroups = 1 pull_group0 = DPPC pull_group1 = TPF pull_rate1 = 0.01 ; 0.01 nm per ps = 10 nm per ns pull_k1 = 1000 ; kJ mol^-1 nm^-2 XX Please help me Thanks N Regards Raghuvir

[gmx-users] Help with Umbrella Sampling

XX Please help me Thanks N Regards Raghuvir -- Message: 5 Date: Wed, 30 Mar 2011 17:54:02 -0400 From: Justin A. Lemkul jalem...@vt.edu Subject: Re: [gmx-users] Help on umbrella sampling To: Discussion list for GROMACS users

[gmx-users] Help on umbrella sampling

= 1 pull_group0 = DPPC pull_group1 = TPF pull_rate1 = 0.01 ; 0.01 nm per ps = 10 nm per ns pull_k1 = 1000 ; kJ mol^-1 nm^-2 XX Please help me Thanks N Regards Raghuvir -- gmx-users mailing