Dear amber users£¬
Recently£¬i am working to develop the RESP charge for co-factor FAD. then i have some naive questions list blow about the RESP charge and parameters drived for FAD .
1) I notice that the atom styles someone used in their papers for FAD belong to the AMBER Force Field rather than GAFF.But the FAD is organic small molecular, i don't know which force field should i use for FAD and what influences it will bring to the final simulation if i use GAFF force field¡£
2) I use the Gaussian 03 software(# opt hf/6-31g(d) geom=connectivity pop=mk iop(6/33=2,6/42=6)) to calculate the ESP ,and then fit the charge with antechamber(antechamber -i s.oug -fi gout -o s.prep -fo prepi -c resp ),but i found my result was inconsitent with someone who used the RESP software.So, i don't know whether i should cite their result or just use my result .what are the reasons for our differences?
Any suggestions from you would be greatly appreciated.Thanks you in advance.
Best regards,
Xiangqian Kong
"xqkong" <xqkong.mail.shcnc.ac.cn> at Sun, 22 Aug 2010 16:59:48 wrote:
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Best regards,
Xiangqian Kong
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Received on Sun Aug 22 2010 - 03:30:03 PDT
