[AMBER] RTIL simulation

From: Saeed Nasiri <s.t.nasiri.gmail.com>
Date: Wed, 20 Nov 2013 16:39:35 +0330

Dear All

I want to do ionic liquids simulation step by step with tutorial in amber
site. All things go well but in the last part
"$ tleap -f commands.in"
some errors appears. The leap.log file was attached the email. I would be
appreciate if you help me with problem?
 It seems that the origin of the error is the bf4 ion.
and one more thing about antechamber: this utility can not do analyze
charge for molecules or ions?
print zero for all atoms in all species!
how to use the other methods like pm6 or ...?

saeed nasiri

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Received on Wed Nov 20 2013 - 05:30:02 PST
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