[MMTK] Auto-discard notification

Sanzo Miyazawa miyazawa at smlab.sci.gunma-u.ac.jp
Thu Jun 22 14:52:03 CEST 2006


>>From hinsen at cnrs-orleans.fr Thu Jun 22 16:04:45 2006
>>
>
>>The only proper solution would be to make the energy dependent on  
>>nothing but physical parameters. For improper dihedrals, the only way  
>>I can see is to use the average of all three improper dihedral  
>>choices. However, I hesitate to do this as it is in contradiction  
>>with the Amber force field specification.

By the way, if you have a patch for MMForceField.py to do so, please tell me.



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