Mark.Abraham at anu.edu.au
Tue Jan 23 03:49:27 CET 2007
Florian Haberl wrote:
> On Friday 19 January 2007 15:25, sangeeta wrote:
>> Dear Sir,
>> I have three questions,
>> My protein has +2 charge, so I added two Cl atoms through the program
>> genion and subsequently edited the topol.top file, in spite of that while
>> running mdrun it gave an error that "FATAL error, CL atom type can not be
>> found",I can not understand the problem.
> You have to add it to your .mdp file, too.
I think not. The problem here is that your forcefield doesn't have a CL
atom type defined. You will need to #include "ions.itp" in your .top
file, and that will need to have a correct definition for Cl- for your
force field and match the atom name in your .top file.
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