Hi,
I have tried to do 0-step minimization in sander by selecting either
ntx=2 or ntx=4, but my input file still can not work. Did some people
use unformatted coordinate as inpcrd to do minimization before?
This is my input file:
&cntrl
ntx = 2,
ntxo = 1,
ntf = 1, ntb = 1,
dielc = 2,
cut = 99.0, nsnb = 99999,
scnb = 2.0, scee = 1.2,
imin = 1, maxcyc = 0,
ncyc = 0, drms = 0.0001
&end
&ewald
eedmeth= 5,
&end
-----Original Message-----
From: owner-amber.scripps.edu on behalf of David A. Case
Sent: Wed 5/7/2008 8:14 PM
To: amber.scripps.edu
Subject: Re: AMBER: How to transfer unformatted coordinates into
formatted ones
On Wed, May 07, 2008, Qi Yan wrote:
>
> Does anybody know how to transfer an unformatted coordinate file into
> formatted one?
You can do a 0-step minimization in sander (actually equivalent to a
1-step
minimization), and read in the unformatted file and write out a
formatted one.
Haven't tried this, but it should work...good luck...dac
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Received on Sun May 11 2008 - 06:07:20 PDT
