AMBER Archive (2003)

Subject: NTC=3 for organic solvent and NTC=2 for soluter?

From: yuan bo (yuanbous_at_yahoo.com)
Date: Wed Feb 12 2003 - 03:57:21 CST

Dear Amber users
I am simulating protein in organic solvent. I wish
shake in one input file can be used as follows:
NTC=3 only for organic solvent
NTC=2 only for protein
But It seems that Amber use one NTC value for all
molecules in one box, right? I am not sure because I
am one newer. Can anybody tell me it is possible to
use one shake method to not only constrain all bond
length of organic solvent but also only constrain all
bond containing hydrogen of solute molecule. How to
do?
Thanks in advance
yb

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