I've noticed while working with the ff99SB forcefield that there are
some atom parameters in parm99.dat for atom types that do not appear
in the leaprc. The following atom types (shown with atomic parameters)
get complained about in the leap.log:
['HZ', 1.008, 0.161]
['Cl', 35.450000000000003, 1.9099999999999999]
['Br', 79.900000000000006, 2.8799999999999999]
['IM', 35.450000000000003, 3.2349999999999999]
['IB', 131.0]
['CU', 63.549999999999997]
['Li', 6.9400000000000004, 0.029000000000000001]
['IP', 22.989999999999998, 0.25]
['Na', 22.989999999999998, 0.25]
['K', 39.100000000000001, 1.0600000000000001]
['Rb', 85.469999999999999]
['Cs', 132.91]
['Zn', 65.400000000000006]
It seems like it would be trivial to add an {"HZ", "H", "sp3" } to the
leaprc.ff99SB file, and the mismatch with Bromine seems to be only a
case issue ("Br" -> "BR"). Is there any plan to clean up the
forcefield files so that these conflicts do not exist? Or am is
missing something here?
Thanks.
--
Christopher C. Roberts
Department of Chemistry
University of California Riverside
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Received on Mon Sep 27 2010 - 13:00:03 PDT
