Dear AMBERs,
I am trying to parametrize a new dihedral. I made hf/6-31G* scan along
this dihedral angle. Now, I have to substract a molecular mechanical
nonbonded potential from the quantum curve (AMBER 6 manual pg. 389,
Appendix C). But I think that it will be manually very hard problem. Does
anybody have any suggestion how to do it quickly?
Thank you very much in advance.
With best regards, Michal Otyepka
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| Department of Inorganic and Physical Chemistry |
| Palacky University |
| tr. Svobody 26, 771 46 Olomouc, Czech Republic |
| |
|ph. +420 68 563 4756 fax +420 68 522 5737|
| fax +420 68 563 4420|
|
http://aix.upol.cz/~otyepka |
|
http://www.upol.cz/kafch |
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Received on Tue Oct 23 2001 - 10:24:44 PDT
