VMD-L Mailing List
From: jrhau lung (jrhaulung_at_gmail.com)
Date: Tue Apr 11 2017 - 20:03:14 CDT
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Dear VMD friends:
After finishing a simulation, I would like to analyze the nonbond
energy between my substrate and enzyme. After uploading the psf and dcd in
vmd main and setup parameters in NAMD ENERGY plugin, including input
parameter in selection and uploading xsc result from simulating result,
etc. and hit rung bottom. I got the following error message and need some
help to get through. Thanks!
sincerely,
Jrhau
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
Charm++ fatal error:
FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
Charm++ fatal error:
FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HB1
while executing
"exec $namdcmd ${jobname}-temp.namd > ${jobname}-temp.log"
(procedure "namdrun" line 56)
invoked from within
"namdrun"
(procedure "namdmain" line 76)
invoked from within
"namdmain"
(in namespace inscope "::namdEnergy" script line 19)
invoked from within
"::namespace inscope ::namdEnergy {
mol top $currentMol
variable sel1
variable sel2
variable nsel
set energy ""
set..."
invoked from within
".namdenergy.gobutton invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"tk::ButtonUp .namdenergy.gobutton"
(command bound to event)
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