Hi, Please do follow the tutorial:
http://md.chem.rug.nl/education/mdcourse/index.html and read the Gromacs manual. Try to understand each step in setting up and running a simulation, including the formats for all the (human readable) files used/produced at each step. Sincerely, Tsjerk On 11/1/06, merc mertens <[EMAIL PROTECTED]> wrote:
hello, your gro contains 8 urea molecules and your top only one. you should change the line " UREA 1" in your "[ molecules ]"-section to " UREA 8". merc -------- Original-Nachricht -------- Datum: Wed, 1 Nov 2006 17:46:59 +0800 Von: "Sivashangari Gnanasambandam" <[EMAIL PROTECTED]> An: [email protected] Betreff: [gmx-users] Pdb for urea crystal > Hi, > > > <<one.gro>> <<one.pdb>> <<one.top>> > I am very new to the GROMACS and I couldn't able to proceed further from > converting a pdb file to gro file for one month. > > I tried to create topology file using the format suggested in mailing > list but it shows the error '' No of coordinates in gro file does not > match with topology'. I attached my gro and top file for your reference. > Kindly help me to come out from my problem. > > > Thank you > Shankari -- Der GMX SmartSurfer hilft bis zu 70% Ihrer Onlinekosten zu sparen! Ideal für Modem und ISDN: http://www.gmx.net/de/go/smartsurfer _______________________________________________ gmx-users mailing list [email protected] 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
-- Tsjerk A. Wassenaar, Ph.D. Groningen Biomolecular Sciences and Biotechnology Institute (GBB) Dept. of Biophysical Chemistry University of Groningen Nijenborgh 4 9747AG Groningen, The Netherlands +31 50 363 4336 _______________________________________________ gmx-users mailing list [email protected] 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
