AMBER Archive (2003)

Subject: AMBER: Is NTC=2 correct for minimization when hydrogens are added?

From: Majid moghaddam (erfani_m_at_yahoo.com)
Date: Sat Aug 16 2003 - 03:00:04 CDT

Dear all
I used a pdb file without hydrogens to do MD
simulations. after loading the pdb file hydrogens are
added by leap programs. To do minimization before
starting MD, is it correct to set NTC=2 while in this
case bonds involving hydrogen are constrained?
Thanks a lot
Majid Erfani Moghaddam

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