[AMBER] !Help!: Normal Mode Analysis

From: xy21hb <xy21hb.163.com>
Date: Tue, 29 Jul 2014 22:56:24 +0800 (CST)

Dear all,

I wonder if there is anywhere I can know the details of .in files used for normal mode analysis.
I understand from the maunal that it needs steepest descent, conjugate gradient,... in ".in" files,
but I am not sure about other parameters set in these different stages, esp. the enregy tolerance to obtain a global minimum structure.And I need all the modes for further analysis, not just only the first 50 modes or so.

Many thanks,


postdoc scholar
Univ. Nevada, Reno.
89557, Reno, USA
AMBER mailing list
Received on Tue Jul 29 2014 - 08:00:03 PDT
Custom Search