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<span id="toBoxTo" style="display: block;"><span class="BlockName">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="BlockEmailNoName"></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' target='_new'>Get busy.</a></body>
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