Hello,
I got this line at the bottom (not sure if it's even an error) in my mdout file while using sander.MPI (Amber11) to post process and trajectory.
NSTEP ENERGY RMS GMAX NAME NUMBER
1 1.7936E+02 1.7701E+02 5.7539E+03 SG 2696
BOND = 693.8115 ANGLE = 1705.4697 DIHED = 2288.0264
VDWAALS = 2873.7781 EEL = -15679.1151 EGB = -2811.2453
1-4 VDW = 738.9313 1-4 EEL = 10289.4658 RESTRAINT = 0.0000
ESURF = 80.2363
minimization completed, ENE= 0.17935881E+03 RMS= 0.177014E+03
minimizing coord set # 56129
iatenvcnt .gt. iemax in icosasurf
and it just quit with no other warning as far as I can tell. I've ran a previous trajectory successfully with the same input, which I extracted from mmpbsa.py (except the ioutfm=1 part):
1ANE 115 ns
&cntrl
ntb=0, idecomp=0, cut=999.0, nsnb=99999,
imin=5, maxcyc=0, ncyc=0, igb=5,
saltcon=0, intdiel=1, extdiel=78.3,
gbsa=2, surften=0.0072,ioutfm=1
&end
What should I do seeing an error like that? The only thing I can extrapolate from the error message is that the (i)nternal(e)nergymax in icosasurf(surften issue) has something wrong. Am I far off?
Thanks,
Trevor Gokey
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Received on Mon Sep 27 2010 - 14:30:03 PDT
