Hi,
Whatever spam input file I use I am always getting no density peaks found in n frames ( whether my frames is 10 or 10000).
My input file is
parm ./setup/ACN_IL1B_solvated.prmtop
trajin ./run_1/prod/ACN_IL1B_production4F.mdcrd 1 1250
rms first :1-153
center :1-153 mass origin
volmap volmap.xplor 0.5 0.5 0.5 :WAT radscale 1.0 name GRID size 10,10,10 peakcut 0.001 peakfile peaks.xyz
spam peaks.xyz solv WAT reorder cut 12 sphere site_size 2.5 info info.txt summary spam_summary.out out spam_energies.out dgbulk -28.459 dhbulk -17.741
It cannot be that there are no densities, I get output in my peaks.xyz
10904
C -43.00000000 -28.00000000 19.50000000 0.01033021
C -42.50000000 -25.00000000 7.50000000 0.01010631
C -42.50000000 -19.50000000 20.00000000 0.01100946
C -42.00000000 -26.00000000 15.50000000 0.01140510
C -41.50000000 -25.50000000 12.00000000 0.01124454
C -41.50000000 -17.00000000 16.50000000 0.01068211
C -40.50000000 -22.50000000 20.50000000 0.01210647
C -40.00000000 -20.00000000 13.00000000 0.01161815
C -39.50000000 -16.00000000 18.50000000 0.01248063
C -36.00000000 -4.50000000 -24.50000000 0.02160235
C -35.50000000 -22.50000000 -20.50000000 0.03389744
C -35.50000000 -20.00000000 -25.00000000 0.03288217
C -35.00000000 -31.50000000 -15.00000000 0.03014405
C -35.00000000 -23.00000000 -27.50000000 0.03395218
C -35.00000000 -21.50000000 -12.00000000 0.03401110
C -35.00000000 -16.00000000 -14.00000000 0.03385241
C -35.00000000 -13.50000000 -13.50000000 0.03304833
C -35.00000000 3.00000000 -23.00000000 0.02128701
C -35.00000000 21.00000000 -20.50000000 0.01756181
C -34.50000000 -37.00000000 -15.00000000 0.01695646
C -34.50000000 -28.00000000 -25.50000000 0.03471959
C -34.50000000 -28.00000000 -22.50000000 0.03460344
C -34.50000000 -28.00000000 -21.00000000 0.03433393
C -34.50000000 -28.00000000 -13.00000000 0.03452293
C -34.50000000 -25.00000000 -12.00000000 0.03372023
C -34.50000000 -22.50000000 -23.00000000 0.03543151
C -34.50000000 -21.50000000 -17.00000000 0.03432877
C -34.50000000 -21.00000000 -7.00000000 0.03258215
C -34.50000000 -19.50000000 -21.50000000 0.03361508
C -34.50000000 -17.50000000 -16.50000000 0.03568002
C -34.50000000 -15.00000000 -18.50000000 0.03410076
C -34.50000000 -14.50000000 -15.00000000 0.03378885
C -34.50000000 -13.50000000 -17.00000000 0.03376717
C -34.50000000 -12.00000000 -11.50000000 0.03414648
C -34.50000000 -10.00000000 -15.00000000 0.03283173
C -34.50000000 16.00000000 -12.50000000 0.01845697
C -34.50000000 32.00000000 -20.00000000 0.01816759
C -34.00000000 -27.50000000 -17.50000000 0.03401608
C -34.00000000 -26.00000000 -19.00000000 0.03456162
C -34.00000000 -24.50000000 -17.50000000 0.03412251
C -34.00000000 -17.00000000 -19.50000000 0.03492058
C -34.00000000 -15.00000000 -26.00000000 0.03375600
C -34.00000000 -14.50000000 -11.50000000 0.03431633
C -34.00000000 -14.00000000 -7.50000000 0.03306666
C -34.00000000 -13.50000000 -21.00000000 0.03447072
C -34.00000000 -12.50000000 -19.00000000 0.03440037
C -34.00000000 -10.50000000 -18.50000000 0.03374498
C -34.00000000 -10.50000000 -8.00000000 0.03434557
C -34.00000000 -9.00000000 -2.00000000 0.03327096
C -34.00000000 -8.00000000 -5.50000000 0.03306337
C -34.00000000 -6.00000000 -8.00000000 0.03447726
C -34.00000000 4.50000000 -25.50000000 0.02152826
C -33.50000000 -29.50000000 -27.50000000 0.03398738
C -33.50000000 -29.00000000 -9.50000000 0.03398079
C -33.50000000 -28.50000000 -1.50000000 0.03431878
C -33.50000000 -28.00000000 21.50000000 0.02632517
C -33.50000000 -26.00000000 -23.00000000 0.03461641
C -33.50000000 -25.50000000 -9.00000000 0.03512300
C -33.50000000 -25.00000000 -15.00000000 0.03461039
C -33.50000000 -22.50000000 -30.50000000 0.03156000
C -33.50000000 -20.00000000 -26.00000000 0.03375579
C -33.50000000 -20.00000000 -20.50000000 0.03396581
C -33.50000000 -20.00000000 -9.00000000 0.03587337
What can be a possible issue?
Any ideas will be very helpful.
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Received on Tue Mar 05 2019 - 14:30:02 PST
