[AMBER] nmode - calculation of vibrational frequencies

From: Svetlana Oard <svoard.gmail.com>
Date: Fri, 17 Aug 2012 11:04:33 -0500

Hello,
I am trying to calculate vibrational frequencies using NMODE module. I
performed a regular minimization and then a Newton-Raphson
minimization in NMODE to drms = 1.e-6. The later minimization was performed
successfully with all atoms active. When I try to run nmode , I get the error:
"step = 0
     ...
 Root-mean-square gradient of input coords is 3.177878852058610E-005
 This is greater than the requested maximum: 1.000000000000000E-005"

I attached my nmdin for a Newton-Raphson minimization (nmode.in) and
for NMODE (nmode2.in) as well as nmdout files (hcn_nmode.out and
hcn_nmode2.out). Could you please help me to figure out how to make
this work?

Thank you,
Svetlana.

-- 
Svetlana Oard, PhD
LSU System Research & Technology
c/o 241 La. Emerging Technology Center
Baton Rouge, LA 70803






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Received on Fri Aug 17 2012 - 09:30:04 PDT
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