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: xru...@live.com
To: gmx-users@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
-------------------------------------------------------
The New Busy think 9 to 5 is a cute idea. Combine multiple calendars with
Hotmail. Get busy.
_________________________________________________________________
Hotmail has tools for the New Busy. Search, chat and e-mail from your inbox.
http://www.windowslive.com/campaign/thenewbusy?ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_1--
gmx-users mailing list gmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
