standard force fields in IMP eg CHARMM
10 Sep
2014
10 Sep
'14
1:08 p.m.
IMP supports CHARMM right? Is it any specific standard CHARMM or other force field? Does it include an implicit water model, accounting for solvation effects?
Thanks! Barak
10 Sep
10 Sep
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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