Hi Keith-- > I used: > > parameter > nonbond (resid X and name HN) 0.0498 4.0000 0.0498 4.000 > end > > If I am correct, setting sigma to 4.000 should correspond to a > radius of ~1.30 angstroms, which is close enough for this > application. >
Rvdw = sigma 2^(1/6) / 2 so, to get a radius of 1.3 angstrom, use sigma=2.316 angstrom. best regards-- Charles
