RE: [gmx-users] Re: gmx-users Digest, Vol 58, Issue 2

2009-02-01 Thread Mohammed Kamal
our Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > >1. RE: IN4 molecule type error (Mohammed Kamal) > > > -- > > Message

RE: [gmx-users] IN4 molecule type error

2009-02-01 Thread Mohammed Kamal
You have to include the .itp file that you have obtained from PRODRG in the topology file. Be sure that you have changed the extension of the .itp file that you have obtained from the PRODRG server from .ITP to .itp!! Mohammed > Date: Fri, 30 Jan 2009 20:57:28 +0530 > From: aswat...@amritapuri.

RE: [gmx-users] About frozen groups

2009-01-20 Thread Mohammed Kamal
Many thanks for Justin for your helpful comments, I think I still need your help for the first question... I have included more details about my system below > Mohammed Kamal wrote:> > > Tcoupl = berendsen> > > > tau_t = 0.1 0.1 0.1 0.1> > > > >

[gmx-users] About frozen groups

2009-01-19 Thread Mohammed Kamal
Sorry if this mail was duplicated... I think I have sent it by error to gmx-usres-requ...@gromacs.org Dear Gromacs community, I’m running MD simulation for ligand-enzyme complex with the help of the great tutorial set by Kerrigan using version 3.3.1. In certain stage of my simulation I ne