Quoting Mauro Puppett <[EMAIL PROTECTED]>: > > So this means that for me it's impossible to run the simulation of a phenol > in a box of chloroform with ffamber99?
No, it just means that you need to derive the parameters for these molecules yourself according to the methods used in deriving the initial force fields. -Justin > > > Date: Tue, 4 Dec 2007 12:01:01 -0500 > > From: [EMAIL PROTECTED] > > To: gmx-users@gromacs.org > > Subject: RE: [gmx-users] ffamber_chcl3.gro > > > > Quoting Mauro Puppett <[EMAIL PROTECTED]>: > > > > > > > > Hi all, > > > I have to run a simulation in a box of chloroform. > > > I've found a chcl3.itp and a chcl3_box.gro files but I'm using ffamber99 > > > forcefield. > > > Is it possible to modify someway the two files above? Where can I find > the > > > informations to do that? > > > > http://wiki.gromacs.org/index.php/Parameterization > > > > > Thanks in advance > > > > > > > > > _________________________________________________________________ > > > Scarica GRATIS le emoticon della tua squadra del cuore e il calendario di > > > serie A! > > > > > > http://www.emoticons-livemessenger.com/pages/msnitcalcio/index.htm_______________________________________________ > > > gmx-users mailing list gmx-users@gromacs.org > > > http://www.gromacs.org/mailman/listinfo/gmx-users > > > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > > > > > > > > > > > ======================================== > > > > Justin A. Lemkul > > Graduate Research Assistant > > Department of Biochemistry > > Virginia Tech > > Blacksburg, VA > > [EMAIL PROTECTED] | (540) 231-9080 > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ > > > > ======================================== > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > > _________________________________________________________________ > Organizza le tue foto e condividile con i tuoi amici con Raccolta foto di > Windows Live! > http://www.windowslive.it ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
