OZGE ENGIN wrote:
Hi gromacs-users,
I have a problem with the simulation of a capped lysine residue.I followed the
tutorial step by step. I added 1 Cl ion into my system in order to neutralize
the overall charge by using genion, and then used the grompp command and I
encountered with the following error:
Program grompp, VERSION 3.3.1
Source code file: toppush.c, line: 891
Fatal error:
moleculetype CU1+ is redefined
What is the problem?
The molecule named CU1+ is being redefined. I'm not sure why such a
molecule even exists in such a tutorial, but almost certainly you
haven't followed the instructions as precisely as you needed to. If you
don't understand how molecules get defined, have a read of the relevant
part of chapter 5 of the manual.
Mark
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