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Okey, I found the solution,<br><br>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.<br><br>Cheers,<br><br><hr id="stopSpelling">From: xrules@live.com<br>To: gmx-users@gromacs.org<br>Date: Mon, 26 Jul 2010 06:58:57 +0000<br>Subject: [gmx-users] Fatal error: No such moleculetype Cl<br><br>
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<span id="ecxtoBoxTo" style="display: block;"><span class="ecxBlockName">Hi,<br><br> 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??<br><br>back Off! I just backed up mdout.mdp to ./#mdout.mdp.11#<br>checking input for internal consistency...<br>processing topology...<br>Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaa.itp<br>Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaanb.itp<br>Opening library file /opt/programs/gromacs/share/gromacs/top/ffoplsaabon.itp<br>Generated 332520 of the 332520 non-bonded parameter combinations<br>Generating 1-4 interactions: fudge = 0.5<br>Generated 332520 of the 332520 1-4 parameter combinations<br>Opening library file /opt/programs/gromacs/share/gromacs/top/spc.itp<br>Opening library file /opt/programs/gromacs/share/gromacs/top/ions.itp<br>Excluding 3 bonded neighbours molecule type 'Protein_A'<br>Excluding 2 bonded neighbours molecule type 'SOL'<br><br>-------------------------------------------------------<br>Program grompp, VERSION 4.0.5<br>Source code file: toppush.c, line: 1641<br><br>Fatal error:<br>No such moleculetype Cl<br>-------------------------------------------------------<br><br></span><span class="ecxBlockEmailNoName"></span></span> <br><hr>The New Busy think 9 to 5 is a cute idea. Combine multiple calendars with Hotmail. <a href="http://www.windowslive.com/campaign/thenewbusy?tile=multicalendar&ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_5">Get busy.</a> <br /><hr />Hotmail has tools for the New Busy. Search, chat and e-mail from your inbox. <a href='http://www.windowslive.com/campaign/thenewbusy?ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_1' target='_new'>Learn more.</a></body>
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