VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri May 18 2018 - 13:36:22 CDT

Your suggestion worked, thanks!

Kelly L. McGuire

PhD Scholar

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov>
Sent: Friday, May 18, 2018 12:25:05 PM
To: McGuire, Kelly; vmd-l_at_ks.uiuc.edu
Subject: RE: FFTK Charge Optimization

Hi Kelly,

Are these the only files you are giving FFTK? The problem is coming because there are no nonbonded terms in the parameter file you've attached. You should probably also include the original par_all36_cgenff.prm file to FFTK so it can find those parameters.

-Josh

On 2018-05-18 11:39:22-06:00 owner-vmd-l_at_ks.uiuc.edu wrote:

I am optimizing a novel drug/molecule using FFTK, and at the Optimize Charges step, I get this error:

can't read "ljPars(HGA2)": no such element in array

I have attached the input files as well as the debugging log. I don't see why the plugin thinks HGA2 does not exist. It is in the PDB, PSF, and PAR files...

Kelly L. McGuire

PhD Scholar

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602