----- Original Message ----- From: Vitaly Chaban <[email protected]> Date: Thursday, October 7, 2010 3:53 Subject: [gmx-users] Re: About the charge To: [email protected]
> Dear Anil: > > If the charge is integer, I believe this depends only on your protein, > and you are the only one who knows the answer. If the charge is not > integer, then these are rounding errors. ... or errors from the inappropriate introduction of terminal capping groups. Mark > > Dear friends, > > > > please tell me, what are the possible reasons for the system > total charge in > > not zero and the need to neutralise it in MD simulation of the > proteins.> > > -- > > Anil R.Mhashal > > Research fellow > > Physical Chemistry Division > > National Chemical Laboratory > > Pune > -- > gmx-users mailing list [email protected] > 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 requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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