plz stop mailing me.
- Original Message
From: Huey Ling Tan <[EMAIL PROTECTED]>
To: Discussion list for GROMACS users
Sent: Wednesday, 14 November, 2007 11:23:01 PM
Subject: Re: [gmx-users] REMD As A Function of Distance Between 2 Chains
Dear all ,
thank you for those comments, we
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his?
thanks
Chiradip
Chiradip Chatterjee
Post Doctoral Research Associate
Department of Chemistry and Biochemistry
University of California, Santa Barabara
USA
Phone:1-805-6859381
Mobile :1-805-637-7995
E-mail:[EMAIL PROTECTED]
[EMAIL PROTECTED]
Home Page: www.chem.ucsb.edu/~cchatterj
his?
thanks
Chiradip
Chiradip Chatterjee
Post Doctoral Research Associate
Department of Chemistry and Biochemistry
University of California, Santa Barabara
USA
Phone:1-805-6859381
Mobile :1-805-637-7995
E-mail:[EMAIL PROTECTED]
[EMAIL PROTECTED]
Home Page: www.chem.ucsb.edu/~cchatterj
ts to the
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Chiradip Chatterjee
Post Doctoral Research Associate
Department of Chemistry and Biochemistry
University of California,
advance
Chiradip
--- David van der Spoel <[EMAIL PROTECTED]> wrote:
> chiradip chatterjee wrote:
> > Hi gmx user,
> > Is there any way in gromacs to compute dipolar
> > correlation function between solvent atom and one
> atom
> > of my protein from trajectory da
the index file that
means two atoms i-j with a bond.
Is g_dipole -corr is an option?
please advice me.
Chiradip
Chiradip Chatterjee
Post Doctoral Research Associate
Department of Chemistry and Biochemistry
University of California, Santa Barabara
USA
Phone:1-805-6859381
Mobile :1-805-637
> >> /Erik
> >>
> >> On Tue, 2006-11-28 at 09:43 +0100, Erik Marklund
> >> wrote:
> >> > g_hbond -contact. But then again, that's my
> answer
> >> to everything :-)
> >> >
> >> > Oh, and use (one of) the latest
, 2006-11-28 at 09:43 +0100, Erik Marklund
> wrote:
> > g_hbond -contact. But then again, that's my answer
> to everything :-)
> >
> > Oh, and use (one of) the latest versions of
> gromacs, otherwise the
> > -contact option might not work properly.
> >
Hi gmxusers,
I am a new user of gromacs. I completed a MD run of my
protein in a solvent box.
Now I want to calculate the number of solvent
molecules (molecules/cc) present arround a shell of
0.6nm from my protein (or sidechains).
Please help me.
Thanks in advance
Chiradip Chatterjee
Chiradip
HI friends
Thanks for your instant help. I got TFE
(trifluoroethanol) itp, pdb and gro files. Now I want
to disturb you again for a command. I have one TFE
molecule. I want to make a solvent box with 100 TFE
and 600 Water molecules. What are the commands to
translate this one TFE to 100TFE in a mix
[EMAIL PROTECTED]
> >
> > When replying, please edit your Subject line so it
> is more specific
> > than "Re: Contents of gmx-users digest..."
> >
> >
> > Today's Topics:
> >
> >1. Re: Re: How to generate GRO and TOP
Hi gromacs users,
I am a new user in Gromacs. I need a help. I want to
make a solvent box with Trifluoroethanol(TFE) and
water. Could any one please supply me the *.gro and
*.itp file for trifluoroethanol? I did not find
this(TFE) in the library file.
thanks in advance
Chiradip Chatterjee
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