[gmx-users] Adding Ions

simon sham ssham44 at yahoo.com
Mon Sep 20 19:12:04 CEST 2010

I have tried to add NaCl into my system in the 4.5.1 version to balance the total charge, and used OPLS forcefield.
In the topol file file, it has CL- but no NA+. However, when I ran grompp_d, it gave me the following error message:

Program grompp_d, VERSION 4.5.1
Source code file: toppush.c, line: 1987

Fatal error:
No such moleculetype CL-

It did not happen when I used 4.0.7 version.

I checked the top.itp file and CL- is defined.

Any clue on how to fix it?



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