AMBER Archive (2007)

Subject: AMBER: minimization + simulation

From: deepti nayar (deepti.icgeb_at_gmail.com)
Date: Fri Mar 30 2007 - 01:54:03 CST

hi amber users

I am minimizing a dipeptide containing phe-dehydrophe. when i dont
give nmropt=1 in the min.in file, it runs but whn i add nmropt=1 to my
min.in file, it gives the following error in the output file

Begin reading energy term weight changes/NMR restraints
 WEIGHT CHANGES:
 ERROR: No "wt" namelist with TYPE=END found

I am not very clear wit all the parameters here. I have to carry out
minimization first and then simulation in which few atoms are
restrained. In pg 199 of amber9, there is given a script, but i xcant
make out the command to run it as i have to do the minimization first.
I am attaching my min.in filw which is giving errors.

please help me as I am new to this thing. Any sugguestions are welcome

thanks
deepti


  • application/octet-stream attachment: min.in
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