Re: [gmx-users] REMD As A Function of Distance Between 2 Chains

plz stop mailing me. - Original Message From: Huey Ling Tan [EMAIL PROTECTED] To: Discussion list for GROMACS users gmx-users@gromacs.org 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

Re: [gmx-users] about md simulation

] Can't post? Read http://www.gromacs.org/mailing_lists/users.php Chiradip Chatterjee Senior research fellow Structural Biology Division Department of Biological Science National University of Singapore Phone:65-92301295 E-mail:[EMAIL PROTECTED] [EMAIL PROTECTED] Home Page

Re: [gmx-users] continuation of simulation

gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php Chiradip Chatterjee Post Doctoral Research

Re: [gmx-users] [Fwd: TFE 33%]

post? Read http://www.gromacs.org/mailing_lists/users.php 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

[gmx-users] g_rdf more than 8 graph edges

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/~cchatterjee/ Group home page

[gmx-users] g_rdf more than 8 graph edges

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/~cchatterjee/ Group home page

Re: [gmx-users] TFE solvent box

/users.php 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/~cchatterjee/ Group home

Re: [gmx-users] Dipolar correlation function

time (ps)? Thanks in 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 data? I went through

Re: [gmx-users] number of solvent molecule

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. /Erik On Mon, 2006-11-27 at 21:14 +, chiradip chatterjee wrote: Hi gmxusers, I am

Re: [gmx-users] number of solvent molecule

of gromacs, otherwise the -contact option might not work properly. /Erik On Mon, 2006-11-27 at 21:14 +, chiradip chatterjee wrote: 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

[gmx-users] number of solvent molecule

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

Re: [gmx-users] Re: Re: How to generate GRO and TOP file for

: How to generate GRO and TOP file for (Mark Abraham) 2. query (chiradip chatterjee) 3. Re: g_density for a micelle (Tsjerk Wassenaar) 4. Re: query (Tsjerk Wassenaar) 5. Re: query (Paul van Maaren

[gmx-users] Re: query

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