AMBER Archive (2003)

Subject: RE: AMBER: shake constraint on all bonds

From: Yong Duan (yduan_at_udel.edu)
Date: Wed Nov 05 2003 - 22:08:44 CST

 
You may use dt=2.0fs.
 
Yong
 
-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Jian Zhang, Dr
Sent: Wednesday, November 05, 2003 10:34 PM
To: amber
Subject: AMBER: shake constraint on all bonds
 
Dear amber users,
 
Could anybody kindly tell me the most appropriate time step
if I set ntc=3, namely, all bonds stretching freedom are removed.
 
And, could anyone comment on this if I intend to study protein
dynamics in water?
 
Thank you very much.
 
J. Zhang ,Dr
Institute of Biophysics
Nanjing University
Nanjing
P. R. China
 
 
 
 
 
 
 

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