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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Received on Tue Sep 14 2004 - 23:53:00 PDT
