Hi Fred, Good to hear from you.
The defaults are set in the file nbonds.f, routine NBDINI. It should be relatively self-explanatory if you know fortran. Let me know if you find anything interesting, or if you need more help. --JK On Monday, February 3, 2003, at 02:30 PM, Dyda wrote: > Hi John, > > I wonder if I could ask you one question. > I would like to know where in xplor the defaults > for the nbond parameters such as ctofnb, ctonnb, > e14fac and such are stored. > My problem is that by setting these to the published > defaults, I can not reproduce the energies I get > without explicitly setting them at all, so I suspect > that the defaults in the version I am using are > different from the published ones. > > Thank you for your help. > > Fred > [32m****************************************************************** > ************* > Fred Dyda, Ph.D. Phone:301-402-4496 > Laboratory of Molecular Biology Fax: 301-496-0201 > HHS/NIH/NIDDK numerical page: 1-888-513-5421 > Bldg. 5. Room 303 e-mail: [email protected] > Bethesda, MD 20892-0560 URGENT message: [email protected] > *********************************************************************** > ********[m
