AMBER: charge perturbation - xleap question

From: Oliver Hucke <ohucke.u.washington.edu>
Date: Thu, 26 Aug 2004 11:57:43 -0700

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.u.washington.edu
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Received on Thu Sep 02 2004 - 01:15:11 PDT
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