10 Sep
2014
10 Sep
'14
1:18 p.m.
On 9/10/14, 1:08 PM, Barak Raveh wrote: > IMP supports CHARMM right? Is it any specific standard CHARMM or other > force field?
It's a subset of the CHARMM 22 all-atom force field, plus the modified heavy-atom-only force field that Modeller uses. It understands basic sterochemistry plus Lennard-Jones and electrostatics. But it's obviously not a full copy of CHARMM.
> Does it include an implicit water model, accounting for > solvation effects?
No.
Ben
--
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"It is a capital mistake to theorize before one has data."
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