People actually "discovered" that changing 1-4 scaling factors affected
phi-psi torsion balance.
yong
************
a more scary possibility is that I talked to someone recently using NAMD
to run MD, and he used an amber prmtop but NAMD defaults to 1-4 scaling
factors of 1.0. So, people using NAMD with AMBER prmtops probably are
getting incorrect data (and publishing it as the "amber" force field).
that's an
argument
in favor of embedding it in the prmtop. another would be if glycam is
still going
to use mixed 1-4 scaling for glycoproteins.
carlos
Received on Wed Apr 05 2006 - 23:49:57 PDT
