[gmx-users] g_dihfix program

restrain dihedral angles and to modify my topology file to include dihedral_restraints. >From where I can get g_dihfix program. Thank you for the help. -- Vandana Kumari -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive

RE: [gmx-users] Restarting after NVT: continuation error

Justin, Thanks, Its working on Gromacs4.0.7. -- Vandana Kumari From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Justin A. Lemkul [jalem...@vt.edu] Sent: Tuesday, May 25, 2010 6:23 PM To: Discussion list for GROMACS users

RE: [gmx-users] Restarting after NVT: continuation error

Hi Amit, thanks for the reply. I am using gen_vel = no in my mdp file.but I am wondering why I am getting warning message when I am using "continuation = yes" or "continuation = no ". grompp is not recognizing continuation as parameter. Am I doing something wrong? Thank

RE: [gmx-users] How to combine two gro files in one big file

to delete unnecessary line i.e. CRYST1 or END from you both.pdb file 4. editconf -f both.pdb -o both.gro -- Vandana Kumari From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Yan Gao [y1...@ucsd.edu] Sent: Tuesday, May 25, 2010 5:33 PM

[gmx-users] Restarting after NVT: continuation error

Hello Gromacs Users, I am trying to make tpr file for NPT equilibration after NVT equilibration using grompp -f npt.mdp -c nvt.gro -t nvt.trr -p topol.top -n index.ndx -o npt.tpr I am using parameter " continuation = yes " in npt.mdp for restarting after NVT, but I am getting this warning ma