Hi,
I found out something peculiar about leap reading IMPR from frcmod. It
seems this hasn't been reported in bugfixes of amber8. If an improper
torsion is defined with a PK like XXX.0 (XXX is an integer), then leap
will dump a warning message:
WARNING: expected Improper Torsoin PK>0 (0.00000)
Here is the Improper Torsion line in question:
na na c2 na 10.0 180.0 2.
If the fraction part is changed to any nonzero number, leap is happy.
This problem is present in amber9 too. And I noticed in parm99.dat,
there are quite a few torsions defined with a PK of 1.0. I haven't
tested if those could be potential problems.
Guanglei
Received on Wed Apr 05 2006 - 23:49:52 PDT
