From: dbaogen (dbaogen_at_gmail.com)
Date: Tue May 07 2013 - 00:10:40 CDT
Dear all,
The ParseFEP 1.5 can not output the value of free energy using BAR-estimator. The fepout files of forward and backward includes 40 windows, respectively. and total 1 ns is run for each window.
After treating each window of forward and backward, the error occurred to carry out BAR-estimator . The error message is as follow:
divide by zero
divide by zero
while executing
"expr { $deltaA + $::ParseFEP::kT * log ( $length_backward / $length_forward ) } "
(procedure "::ParseFEP::deltaAtoC" line 2)
invoked from within
"::ParseFEP::deltaAtoC $deltaA_0 $len_forward $len_backward "
(procedure "::ParseFEP::bar_estimate" line 94)
invoked from within
"::ParseFEP::bar_estimate"
(procedure "::ParseFEP::namdparse" line 167)
invoked from within
"::ParseFEP::namdparse"
(in namespace inscope "::ParseFEP" script line 22)
invoked from within
"::namespace inscope ::ParseFEP {
##if {$::ParseFEP::fepbofile != ""} {set ::ParseFEP::sosindex 1 }
if { [string length $fepofile] < 1 } {
tk_dial..."
invoked from within
".parseFEP.runbutton invoke"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke]"
(procedure "tk::ButtonUp" line 22)
invoked from within
"tk::ButtonUp .parseFEP.runbutton"
(command bound to event)
Would you like to give me some help? Thanks in advance.
Duan Baogen
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