AMBER Archive (2002)

Subject: perturbation of gln to glu

From: M. L. Dodson (bdodson_at_scms.utmb.EDU)
Date: Sun Oct 13 2002 - 19:02:00 CDT


People,
I need to do a perturbation of a gln to glu. How should I treat the
charge change?
1. ignore it
2. mutate one of the waters to a cation during the calculation to compensate
3. something else

Thanks,
Bud Dodson

-- 
M. L. Dodson                                bdodson_at_scms.utmb.edu
409-772-2178                                FAX: 409-772-1790