AMBER Archive (2007)

Subject: AMBER: rms in nmode

From: Marie Brut (mbrut_at_laas.fr)
Date: Fri Jun 01 2007 - 02:22:22 CDT

Dears users,

After a minimization reached with a drms of 10-5 with sander, I try to make a
normal mode analysis with Nmode. But I get the message :
Root-mean-square gradient of input coords is 3.7924497503677114
This is greater than the requested maximum: 1.0E-5

I've already read the FAQ and the archive, but I don't find any explanation
which seems to be linked...

Can you tell me what is exactly the "Root-mean-square gradient of input coords"
Does it mean my calculation is wrong ? Can I obtain the good modes despite this
message ?

Thanks a lot for your help,

Marie Brut
PhD student
LAAS-CNRS
Toulouse, France

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu