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Dear All,<br><br>I run a test molecule insertion simulation using Gromacs 4.0.3. All the molecules of the system work with two energy groups (two tabulated potentials), and every atom belongs to a different charge group; but Gromacs shows an error message: <br><br>> grompp...<br>> mdrun ...<br><br>Program mdrun, VERSION 4.0.3<br>Source code file: force.c, line: 1068<a title="Send" href="javascript:;" onclick="if(window.ComposeContactPicker)return Control.invokeStatic('ComposeContactPicker', 'sendMessagePrep', event, null);" id="SendMessage">
<span class="Label">Send</span></a><br>Fatal error:<br>The molecule to insert can not consist of multiple charge groups.<br>Make it a single charge group.<br><br><br>However,when I set all the atoms of the inserted molecule (A,B,C..) to the same charge group (cgnr in the top file), Gromacs displays :<br><br><br>>grompp... <br><br>Program grompp, VERSION 4.0.3<br>Source code file: grompp.c, line: 150<br>Fatal error:<br>atoms A and B in charge group Z of molecule type 'Protein' are in different energy groups<br><br><br>There is any way to overcome this problem? How Gromacs can ignore the charge groups? <br><br><br><br>Thanks in advance,<br><br><br>Harry Gustavo<br><br /><hr />Windows Live™: Keep your life in sync. <a href='http://windowslive.com/explore?ocid=TXT_TAGLM_BR_life_in_synch_052009' target='_new'>Check it out.</a></body>
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