In the parameter files of the gaff force field you have atomtypes like
"H bonded to aliphatic carbon with 1 electrwd. group"
Can anyone please enumerate the electron withdrawing groups that we are
dealing with here??
Also does one find Sp2 N with three connected atoms commonly in strucuture
files of small molecules. Or does such a case arise only when we explicitly
protonate a Sp2 N with two connected atoms.
Regards
Sankha
--
SANKHA SUBHRA SOM
ATC - BIOINFORMATICS
TCS
KLK BUILDING.
HYDERABAD-1
Ph:(040)6787980-1024
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Received on Mon Aug 26 2002 - 23:24:32 PDT
