AMBER Archive (2004)Subject: AMBER: which atoms are H's for SHAKE?
From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Tue Apr 06 2004 - 12:32:12 CDT
Dear All,
can somebody tell me how the SHAKE algorithm in sander determines which
atoms actually are hydrogens?
Does the assignment of the element "H" to a new atom type in Leap with
addAtomTypes {{"X" "H" "sp3"}}
mean that SHAKE will treat the new type as hydrogen?
Thanks very much 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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