Hi
I am currently comparing the energies returned when using idecomp 2 and 4, and I notice that the internal energy when computing pairwise is always 0, which I don't understand. I would expect the internal energy to be placed on the diagonal and be the same as when using idecomp 2 (so internal energy for res1=5,res2!=5 to be zero, and res1=5,res2=5 to be the same as the internal energy for res=5 with idecomp 2)
So in order to get the internal energy out as well as the pairwise energy, do I have to run the script twice, with both idecomp 2 and idecomp 4? that seems weird, when I can get all other components from the pairwise by just summing up all pairs.
Is this a bug or is this intended?
Input file (for case 2), in case that is relevant
|Input file:
|--------------------------------------------------------------
|Sample input file for GB and PB calculation
|&general
| startframe=1, endframe=9999999, interval=1,
| verbose=1, netcdf=1,
|/
|&decomp
|idecomp=2, dec_verbose=3,
|/
|&gb
|saltcon=0.15
|/--------------------------------------------------------------
|MMPBSA.py Version=14.0
|Complex topology file: 1ab3_0_5.prmtop
|Initial mdcrd(s): 1ab3_0_5.pdb
|
|Calculations performed using 1.0 complex frames.
|
Kind regards
Tue
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 10 2022 - 01:00:03 PST
