AMBER Archive (2005)

Subject: AMBER:

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Fri May 20 2005 - 12:45:24 CDT

 Amber users
I have a restrt file problem which is as follows:

I start my MD and my restrt files start out ok (i.e. I can make pdb
files from them, use them to start another MD run). However, suddently
AMBER puts out a restrt file that cannot be used to make pdbs or to
start another run. All the restrt files following this one are also
corrupted. I opened the defunct restrt files up and compared with
usable (early in the MD) ones and I cannot see anything strange. I am
attaching my input file and the output file containing the error
<<File.in.txt>> message. I am also sending you what was printing on my
computer screen as this may be helpful? Lastly, I am sending the error
message I get when I try to make a pdb file.

My trajectory file seem to be ok. That is I can retrieve RMSd ect values
from it.

Any ideas as to why my restrt files are bad? Am I doing something
incorrect?

Thanks, Steve

 



  • application/octet-stream attachment: ERROR

  • application/octet-stream attachment: Error.pdb

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