Hi,<br><br>You have not used the right command for adding the CL- ion to your system. Before adding/doing your simulation you must go through the manual and useful tutorial of John E. Kerrigan. Use genion command to add the charged ions.<br>
<br>regards<br>anil<br>- <br>(¨`•.•´¨) Always<br>`•.¸(¨`•.•´¨) Keep<br>(¨`•.•´¨)¸.•´ Smiling!<br>`•.¸.•´<br> «•´`•.(*•.¸(`•.¸ ¸.•´)¸.•*).•´`•» <br> «•´¨*•.¸¸. * ANIL *.¸¸.•*¨`•»<br> «•´`•.(¸.•´(¸.•* *•.¸)`•.¸).•´`•»<br><br>
ANIL KUMAR(Research Scholar),<br>Bio-Organic Lab No-336(2nd Floor),<br>Dept. of Chemistry,I.I.T.Bombay,Powai,<br>Mumbai-400076,<br>Ph. No.-022-25764780(Lab)<br>Mobile:-09819638547<br>----------------------------------------- <br>
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----------------------------------------------------------------------------<br><br><div class="gmail_quote">On Tue, May 6, 2008 at 1:17 PM, <<a href="mailto:namita@ncbs.res.in">namita@ncbs.res.in</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Users<br>
<br>
When I try adding charges (negative charges by adding Cl), using the command<br>
<br>
/opt/gromacs/bin/grompp_mpi -np 32 -f em_cc.mdp -po det_em2.mdp -c<br>
1A92_m1_neu.gro -p 1A92_m1.top -o 1A92_m1_em.tpr<br>
<br>
it gives me the following error...<br>
<br>
-------------------------------------------------------<br>
Program grompp_mpi, VERSION 3.3.1<br>
Source code file: toppush.c, line: 1293<br>
<br>
Fatal error:<br>
No such moleculetype CL<br>
-------------------------------------------------------<br>
<br>
<br>
Could anyone tell me what would be the possible reason for this error?<br>
<br>
Thanks in advance<br>
<br>
Namitha Mohandas<br>
National Center for Biological Sciences<br>
Tata Institute of Fundamental Research<br>
Bangalore<br>
India<br>
<br>
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</blockquote></div>