section 7.3.11 of gromacs manual (v4.0)/ -Gaurav
On Thu, Jun 24, 2010 at 4:40 AM, Erik Marklund <[email protected]> wrote: > you zou skrev: >> >> Dear users, >> >> I have a question about vdwtype. My question is if I use vdwtype=shift in >> nvt.mdp file: >> >> ; Neighborsearching >> ns_type = grid ; search neighboring grid cels >> nstlist = 5 ; 10 fs >> rlist = 1.0 ; short-range neighborlist cutoff (in nm) >> rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm) >> ; Method for doing Van der Waals >> vdwtype = shift >> ; cut-off lengths rvdw-switch = 0 >> rvdw = 0.9, >> >> I have this error: >> Fatal error: >> With dispersion correction rvdw-switch can not be zero for vdw-type = >> Shift >> >> That I don't know how can I solve this problem. >> >> Thank you >> ------------------------------------------------------------------------ >> Hotmail: Powerful Free email with security by Microsoft. Get it now. >> <https://signup.live.com/signup.aspx?id=60969> > > Errr... Setting rvdw-switch to a non-zero value might be worth trying. > > -- > ----------------------------------------------- > Erik Marklund, PhD student > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: +46 18 471 4537 fax: +46 18 511 755 > [email protected] http://folding.bmc.uu.se/ > > -- > 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 > -- 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
