[gmx-users] Pdb for urea crystal
g0501135 at nus.edu.sg
Wed Nov 1 11:45:01 CET 2006
I tried with 8 molecules . But it shows the following error,
Invalid order for directive moleculetype, file ""/usr/local/gromacs/share/gromacs/top/spc.itp"", line 1
Suggest me the correction.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of merc mertens
Sent: Wednesday, November 01, 2006 5:58 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Pdb for urea crystal
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
> <<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
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