From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Feb 26 2013 - 13:14:18 CST

Hi,
  What operating system are you running on? Can you try one of the
test versions of VMD 1.9.2 available by following the instructions here:
  http://www.ks.uiuc.edu/Research/vmd/alpha/

The VMD 1.9.2 test versions include an updated version of the ParseFEP plugin
that may already address the problem you have encountered.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Feb 26, 2013 at 06:11:13PM +0000, Bernandie Jean wrote:
> Hi,
> I was hoping to get some advice regarding an error that occurs while
> attempting to use the "ParseFEP" plugin in VMD. I am using ParseFEP(v1.6)
> with VMD(v1.9.1) and all FEP calculations were done using NAMD(v2.9). The
> most recent error I've had to deal with states:
> expected floating-point number but got ""
> expected floating-point number but got ""
> while executing
> "format "backward: %9.4f %9.4f %9.4f
> %9.4f " $lambda_dlambda $instant_fep_delta_a
> $::ParseFEP::fep_del..."
> (procedure "::ParseFEP::FEP_formula" line 390)
> invoked from within
> "::ParseFEP::FEP_formula $file $file_entropy $file_lambda $window
> $mean_xi $fororback"
> (procedure "::ParseFEP::normal_parse_log" line 55)
> invoked from within
> "::ParseFEP::normal_parse_log $::ParseFEP::fepbofile backward "
> (procedure "::ParseFEP::namdparse" line 158)
> invoked from within
> "::ParseFEP::namdparse"
> (in namespace inscope "::ParseFEP" script line 22)
> invoked from within
> "::namespace inscope ::ParseFEP {
> ##if {$::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 23)
> invoked from within
> "tk::ButtonUp .parseFEP.runbutton"
> (command bound to event)
> Temperature is set to 300, no Gram-Charlier order is being assigned, the
> "disp" option is toggled on along with the BAR-estimator. I have attached
> the forward output file and will send the backward output filewith hopes
> that someone could provide some insight as to how I can overcome this
> issue.
> Thanks,
> Bernandie

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/       Fax: 217-244-6078