[gmx-users] Fatal error: No such moleculetype Cl

[X Rules]

Okey, I found the solution,

it is the IFDEF statements in ions.itp. OPLS does not have CL but a CL- and therefore when I changed to CL- in my $FILE.top, it went through smoothly.

Cheers,

From: xrules at live.com
To: gmx-users at gromacs.org
Date: Mon, 26 Jul 2010 06:58:57 +0000
Subject: [gmx-users] Fatal error: No such moleculetype Cl








Hi,

  I am getting the following error. The ions.itp is included and I am using gromacs 4.0.5 with opls-aa and I included the Cl ion using genion. What am I doing wrong??

back Off! I just backed up mdout.mdp to ./#mdout.mdp.11#
checking input for internal consistency...
processing topology...
Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaa.itp
Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaanb.itp
Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaabon.itp
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations
Opening library file /opt/programs/gromacs/share/gromacs/top/spc.itp
Opening library file /opt/programs/gromacs/share/gromacs/top/ions.itp
Excluding 3 bonded neighbours molecule type 'Protein_A'
Excluding 2 bonded neighbours molecule type 'SOL'

-------------------------------------------------------
Program grompp, VERSION 4.0.5
Source code file: toppush.c, line: 1641

Fatal error:
No such moleculetype Cl
-------------------------------------------------------

 		 	   		  
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