VMD-L Mailing List
From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Feb 06 2014 - 09:29:04 CST
- Next message: John Stone: "Re: How do you construct a .cgc file that actually works?"
- Previous message: Shane.OMahony: "FFTK: Error when optimizing charges"
- In reply to: Shane.OMahony: "FFTK: Error when optimizing charges"
- Next in thread: Mayne, Christopher G: "Re: FFTK: Error when optimizing charges"
- Reply: Mayne, Christopher G: "Re: FFTK: Error when optimizing charges"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Shane,
Without the PSF and PDB files you're using, I cannot make much of a guess. Can you send them?
Regards,
Christopher Mayne
On Feb 6, 2014, at 8:10 AM, Shane.OMahony wrote:
Hi,
(Using VMD version 1.9.2a35)
I'm trying to use the fftk to calculate the charges on a molecule. When I click "Calculate from PSF" in the Charge constraints section of Opt. Charges, I get the following error:
can't use non-numeric string as operand of "+"
can't use non-numeric string as operand of "+"
while executing
"expr { $psfAtomCharge + [$temp get charge] } "
(procedure "::ForceFieldToolKit::gui::coptCalcChargeSumNEW" line 44)
invoked from within
"::ForceFieldToolKit::gui::coptCalcChargeSumNEW $molID"
invoked from within
".fftk_gui.hlf.nb.chargeopt.cconstr.calcFromTOP invoke "
invoked from within
".fftk_gui.hlf.nb.chargeopt.cconstr.calcFromTOP instate {pressed !disabled} { .fftk_gui.hlf.nb.chargeopt.cconstr.calcFromTOP state !pressed; .fftk_gui...."
(command bound to event)
I have not come across the error when using the FFTK to parameterize smaller molecules. Do you have any idea of what's causing this?
Thanks for the help,
Shane
- Next message: John Stone: "Re: How do you construct a .cgc file that actually works?"
- Previous message: Shane.OMahony: "FFTK: Error when optimizing charges"
- In reply to: Shane.OMahony: "FFTK: Error when optimizing charges"
- Next in thread: Mayne, Christopher G: "Re: FFTK: Error when optimizing charges"
- Reply: Mayne, Christopher G: "Re: FFTK: Error when optimizing charges"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]