Hi dear Amber's users
I am trying to minimize a file that contain gp alfa 2 beta 3. I added 130
lactate ions previously derived With RED tools. but the file.out of
minimization shows something like:
ENERGY = NaN
RMS = NaN
I send you the file.out
I use Ubuntu 10.04, amber 11 and ambertools 1.4.
I want to highlight that previously I have done a minimization and a MD
using the same glicoproteín but instead lactate I used potasium ion
contained in amber force fields and all worked well.
I want to know if it is okey Or something is wrong.
2vdp_a2b3_nalac130_wat_min.out
<
https://docs.google.com/file/d/0B6JNxlszArD8WE1nZWFHV3BITzA5RzBDQnJFeHNBM3lnX25j/edit?usp=drivesdk>
I will appreciate your help
Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Nov 28 2014 - 07:30:02 PST
