---------------------------------------- > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] simulations using structureless surface-2 > Date: Wed, 1 Aug 2007 16:10:36 +0200 > > Dear Erik, > The wall which I want to introduce will interact with 9-3 potential only and > will have no charges. > Will it be more appropriate to calculate it where the nonbonded interactions > are calculated in gromacs (nonbonded.c ?) and then update the total > potential energy? > In principle it sounds "simple" but I totally get lost as soon as I open > nonbonded.c > Is there any other place where it will be relatively easier to implement it? > > With Regards, > Gurpreet Singh In the CVS version of Gromacs exactly this option has been implemented. The parameters are explained in share/html/online/mdp_opt.html Note that the CVS version might be instable, especially in parallel, but for your simple system it probably works fine. Berk. _________________________________________________________________ With Windows Live Hotmail, you can personalize your inbox with your favorite color. www.windowslive-hotmail.com/learnmore/personalize.html?locale=en-us&ocid=TXT_TAGLM_HMWL_reten_addcolor_0607_______________________________________________ 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
