ADL: max_tors

Carsten Detering detering at
Mon Sep 20 09:18:09 PDT 2004

Dear Ruth and Garret,

thanks a lot on your help with max_tors. I think I have compiled it 
alright now, at least with one ligand that had more than 32 torsions I 
got no segmentation fault.
Here is what I did:
I changed the parameter MAX_TORS in constants.h to how many torsions I 
want. ( There was another parameter which I think had to be changed (or 
not? correct me if I am wrong): NLIGTOR, also in constants.h. Doesnt it 
have to be the same value thatn MAX_TORS?
THen I added to TOR_ARG_LIST as many of the string "' $sInit.tor[i]", 
where I goes from 0-(MAX_TORS-1). I think they all have to be on one line.

Thanks again,


Carsten Detering		| detering at
University of Washington	|
Department of Chemistry		| Fon +1.206.543.5081
Box 351700			| Fax +1.206.685.8665
Seattle, WA 98195-1700		|
USA				|

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