AMBER: RMS of energy in Minimization using SANDER

From: Jack Lei <jacklei2002.gmail.com>
Date: Wed, 17 Nov 2004 13:15:31 -0500

Hi, All:

I got the output in my minimization using sander:
______________________________________________________________
   NSTEP ENERGY RMS GMAX NAME NUMBER
   1000 -2.0389E+05 4.3919E-01 2.1121E+01 C 6398
_______________________________________________________________

Sander input file:
___________________________________________________________
 &cntrl
   imin=1, maxcyc=1000, cut=8.5, ntb=2, ntp=1, igb=0,
 &end
___________________________________________________________

The RMS is around 0.44.

1. Is it normal? In other minimization jobs, I even got 2.47 RMS.

2. If I want to do normal mode analysis, how could reach such RMS default
requirement(1e-5)? Does it depend my system(it is a native state)?

I really appreciate your kind help!

Jack
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Received on Wed Nov 17 2004 - 18:53:00 PST
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