Dear all,
I'm using the 3D-RISM because of solvation free energy ..etc.
I got "rism_excessChemicalPotential, rism_solvationEnergy, rism_-TS" for
each atoms with --closure KH and --gf
BUT I couldn't get that for each atoms with --pc+. I'd like to know the
information about each atoms with 3D-RISM-PC+ (If I put on "--pc+" option,
print out just "Total")
Can someone tell me, how can I get the information for each atoms with PC+ .
It is my option comment:
rism3d.snglpnt --pdb ../../min.pdb --prmtop ../../A.prmtop --closure KH
--cuv All_RE_300_c --huv All_RE_300_h --uuv All_RE_300_u --xvv
../..All300_6.xvv --chgdist All_RE_300 --gf --pc+ --uccoeff
0.008,-0.00053,-3.2,0.010 --centering 1 --entropicDecomp --polarDecomp
--verbose 2 >> run3drism_All_RE_300.out &
Thank you
ᐧ
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Received on Thu Feb 07 2019 - 00:00:02 PST
