22 Jan
2008
22 Jan
'08
9:01 a.m.
> It has nothing to do with Modeller compatibility - that's sqrt(RT/2) > where energy units are kcal/mol and T is 297.15K. If anything, > that's a > CHARMM/GROMOS compatibility thing. Given that IMP is otherwise scale-independent, this is rather a strange thing to put in there.
At least we need to document what we are doing in the header.