Dear Amber user, I am running GIST calculation for my system to calculation
solvation properties of my bio-molecule of interest. But the values whichj
I am getting for oriantation entropy and water-water interaction potential
looks very unreal:
here are the out put of my ptraj stript
ACTION OUTPUT:
Maximum number of waters found in one voxel for 1000 frames = 18
Total referenced orientational entropy of the grid: dTSorient = 1837.63288
kcal/mol, Nf=1000
Total referenced translational entropy of the grid: dTStrans = -656.56374
kcal/mol, Nf=1000
Total water-solute energy of the grid: Esw = -6883.98185 kcal/mol
Total unreferenced water-water energy of the grid: Eww =
36968874607662650621952.00000 kcal/mol
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
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Received on Thu Jun 30 2016 - 23:00:03 PDT
