From: Stern, Julie (jvstern_at_bnl.gov)
Date: Wed May 18 2005 - 10:38:51 CDT
Are there inconsistencies with amber force fields from the usage of
the default vdw and electrostatic interaction scaling factors?
scnb is defaulted to 2.0
1-4scaling is defaulted to 1.0
However, the namd manual says that the 1-4scaling should be the inverse of
what it is set in amber which is 1.2, hence 1-4scaling should be
defaulted to .83 and not to 1.0. I was told if the defaults are not
correct then we cannot say we are using amber force fields.
Is there a developer that can take a look at this?
Should the user be tampering with these values and under what circumstances
would the user change these?
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:40:46 CST