AMBER Archive (2004)

Subject: AMBER: charge perturbation - xleap question

From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Thu Aug 26 2004 - 13:57:43 CDT

Dear all,

I am setting up a system for a thermodynamic integration calculation
with only changes of charges.
I noticed that with xleap the perturbed charges are not checked with the
"check [unit]" command unless at least one atome type is also perturbed.
  According to the manual (p. 34) it should not be necessary to
introduce a perturbed atom type in order to define a perturbed charge,
right?
Is leap not supposed to recognize the perturbed charges without
perturbed types?

Thanks in advance,
Oliver 

-- 
_______________________________________________________________

Oliver Hucke, Dr.
                               Health Sciences Building - K418C
University of Washington      1959 NE Pacific St.
Dept. of Biochemistry         phone: (206) 685 7046
Box 357742                    fax  : (206) 685 7002
Seattle, WA 98195-7742        email: ohucke_at_u.washington.edu
_______________________________________________________________

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