AMBER Archive (2004)

Subject: AMBER: nmode

From: Carsten Detering (detering_at_u.washington.edu)
Date: Tue Sep 14 2004 - 17:29:49 CDT

Dear Ambers,

I would like to perform an Nmode calculation of a protein. I am using
the restart file from a sander8 production run as coordinate file input.
I am using this as an input file,

obtain gas-phase normal modes
  &data
      ntrun = 1, nsave=20, cut=95.0, ntx=0,
      nprint=1, ioseen=0,
      bdwnhl=1.1, dfpred = 0.1,
      scnb=2.0, scee=2.0, idiel=0,
      nvect=36,
  &end

I oriented myself on the crown ether tutorial.
I my output, I get an error message that I could not resolve:

  Binary format used for input coords.
| New format PARM file being parsed.
| Version = 1.000 Date = 07/23/04 Time = 13:40:04

     PARM file has the title:
 

Total memory required : 292772756 real words

Total memory required : 11126583 integer words

Maximum nonbond pairs 10832184
ASSERTion 'ier == 0' failed in nmode.f at line 105.

Did anyone make a similar experience, and knows how to resolve this issue?

Thanks in advance,

Carsten 

-- 

Carsten Detering
University of Washington
Seattle, WA 98195
Fon 206.543.5081
Fax 206.685.8665

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