Hi Ben,
I have performed antechamber a second time with the "-nc -2" flag set,I
compared the two calib.xml,I found that the value of atmCharge=" " are
difference for every atom in my ligand,the other parts is as same as
before.This difference could cause to the ligand deforming in minimization?
Best Regards
JiYuan
于 2011年12月30日 22:12, Ben Roberts 写道:
> Hi JiYuan,
>
> On 30/12/2011, at 8:03 AM, JiYuan Liu wrote:
>
>> Thank you very much for these so detailed mailing list etiquette,I have
>> studied more about it.Please forgive me who is a beginner for maillist,I
>> will pay more attention in the next time.
> I understand. I was inexperienced in these matters once, too :-)
>
>> Do you think the wrong calib.xml is a crucial reason that related to the
>> ligand deforming in the minimization?
> I don't know without more information. Did you do what I suggested, i.e., run antechamber a second time with the "-nc" flag set, work up a new calib.xml, and compare it to your existing calib.xml? If so, what did you discover?
>
> Regards,
> Ben
>
>
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--
Jiyuan Liu
Key Laboratory of Plant Protection Resources and Pest Management,National Ministry of Education
Northwest A&F University
Yangling, Shaanxi
China 712100
Phone: 86-29-87092190
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Received on Fri Dec 30 2011 - 07:00:02 PST
