On Wed, Nov 08, 2006, VANDANA KUMARI wrote:
> I am calculating EGB of my ligands using sander. I have
> done it successfully for some of my ligands but I am having problem with
> ligands containing F atom. whenever I am running sander message is
> comming "bad atom name F". I also tried to add library in
> ions94.cmd and ions94.lib. but still my problem persists. same error
> message is comming. What should i try for running sander for ligands
> containing flourine atom?
We need more information from you:
What is the exact error message? What you list above doesn't seem to be an
Amber error message.
What version of sander are you using?
Did you set gbsa to a non-zero value?
In general, providing more context about what your input and output was would
be helpful.
...dac
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Received on Sun Nov 12 2006 - 06:07:22 PST
