On Thu, Mar 25, 2010 at 12:45 AM, XAvier Periole <[email protected]> wrote: > > On Mar 24, 2010, at 10:58 PM, Vitaly V. Chaban wrote: > >>> Hi, >>> >>> I want to test different values of cutoff for vdw. However, in the list >>> someone said cutoff = 0.9 for vdw was used for paramaterizing of >Gromos >>> force field, other values would cause error, and also there was someone >>> saying that cutoff for vdw should be set to 1.4. Can >someone make this >>> question clear? Thanks a lot. >> >> The common rule for all FFs is to set the LJ-cutoff around >> 2.5*sigma(LJ12-6). In fact, you'll get about 0.9 nm for the most >> objects. I see nothing terrible if you use, say, 1.4 nm just because >> the difference will be negligible. > > Where is that coming from? This is so wrong!
>From the properties of LJ12-6 curve. >> Just test it. :) > > I've you ever tried that on a lipid bilayer? My interests are a bit shifted from bilayers. What concrete atom pair will cause the problem in your example? > Who could ever say (whatever force field) a vdW cutoff of 0.9/1.4 nm > is no difference? >> >> -- >> Dr. Vitaly Chaban >> -- -- gmx-users mailing list [email protected] http://lists.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
