[gmx-users] Pdb for urea crystal

merc mertens merc.mertens at gmx.net
Wed Nov 1 10:57:51 CET 2006


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".


-------- Original-Nachricht --------
Datum: Wed, 1 Nov 2006 17:46:59 +0800
Von: "Sivashangari Gnanasambandam" <g0501135 at nus.edu.sg>
An: gmx-users at gromacs.org
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

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