Hi all,
I am running entropy calculation in nmode, I get all the three *.all.out
files with fallowing SURFTEN / SURFOFF values. all three *.all.out output
files have rotational, total, trans, rot, vib entropy term of each snapshot,
like
NM
PB_SURFTEN 0.0072
PB_SURFOFF 0.00
GB_SURFTEN 0.0072
GB_SURFOFF 0.00
1
rotational 0.05218
Total 111.816
translational 41.412
rotational 30.710
vibrational 39.694
2
..
..
..
I can see PB_SURFTEN=0.0072 & PB_SURFOFF=0.00 in all the three *.all.out
files, but getting the error " SURFTEN / SURFOFF values are not consistent
across *.all.out files " during calculation. What could be possible mistake
or whic values of SURFTEN / SURFOFF should i use to avoid it ? I have
applied already bugfix 17 in Amber 10.
Regards
Sushil
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 08 2010 - 12:00:06 PDT
