AMBER Archive (2003)

Subject: MGB RADII PARAMETRIZATION

From: Obdulia Rabal (mrabal_at_iqs.es)
Date: Tue Jun 03 2003 - 06:08:15 CDT

Hi.

I have a question about MGB radii parametrization for small organic
molecules parametrizazed with GAFF force field.

I don't know where parameters come for H and O elements (for N, C and P they
are the same as described in Jayaram.1998 and as they appear to be in
amber7/src/leap/src/leap/unitio.c).

Is there any "additional" parametrization or maybe there is a problem with
GAFF atom types in lower-case, as reported in Bugfix 24 for amber 7.

Thanks in advance.

Obdulia Rabal