DDGmichigan

Hi Daniel, There is no segfault issues now with SPAM but I have some scientific queries. When I look at hotspots and evaluate the free energies of binding of ACN...

Also in the solvent command you added solvent :WAT,C3N But I want to calculate the interaction energies of C3N molecules so why do I have to include WAT as my...

Also, now in certain cases, I get this ACTION OUTPUT: SPAM timing data: TIME: Residue c.o.m. calc: 0.2755 s ( 88.85%) TIME: Peak assignment : 0.0011 s ( 0.37%) TIME:...

Hi Daniel, I can send you the input files and relevant stuff so that you can reproduce the error. The issue I am facing has to do with the values....

[input.zip](https://github.com/Amber-MD/cpptraj/files/3212344/input.zip)

This contains the prmtop file, the 25 frames of my big traj file, the spam.in file, the MixmD_energies,pdb (these contain the coordinates of the occupancy maxima) i have a small...

All I am brainstorming on is how come the energies for the same hotspots become "unfavorable" in SPAM whereas they are favorable interactions when computing using xplor maxima

again segfault happening 

spam_input file parm /users/dicksmit/gphani/unsabi/users2/gphani/3_mixMD/ablkinase_3KFA/ACN_H2O_5-95vv_layered/RUNS/3kfa_md_9pmemdcuda/3kfa_layer_ACN_H2O_5-95vv.prmtop trajin /users/dicksmit/gphani/unsabi/users2/gphani/3_mixMD/ablkinase_3KFA/ACN_H2O_5-95vv_layered/RUNS/3kfa_md_1-pmemdMPI/3kfa_ACN_production4D.mdcrd 1 2500 1 solvent :C3N,WAT autoimage strip :Na+,Cl- volmap C3N_3kfa.xplor 0.5 0.5 0.5 :C3N@C2 name GRID size 200,200,200 center origin peakcut 0.001 peakfile 3kfa_ACN_peak.xyz...

I really want to get to the bottom of this analysis, why does it segfault ? Any help from you will be super useful Thanks Debarati