VMD-L Mailing List

From: Joao Ribeiro (jribeiro_at_ks.uiuc.edu)
Date: Thu Jun 06 2019 - 09:21:58 CDT

Dear Shruti,

 

This message should be posted on the VMD mailing list and not on the NAMD mailing list. Please remove the namd-l_at_ks.uiuc.edu in further answers to this thread.

 

Which gaussian version did you set to be used in the fftk calculations? Is there any other message printed in the VMD terminal window?

 

Best

 

João

……………………………………………………...
João Vieira Ribeiro
Theoretical and Computational Biophysics Group
Beckman Institute, University of Illinois

http://www.ks.uiuc.edu/~jribeiro/

jribeiro_at_illinois.edu

+1 (217) 3005851

 

From: <owner-namd-l_at_ks.uiuc.edu> on behalf of SHRUTEE JEURKAR <shrutisena18_at_gmail.com>
Reply-To: <namd-l_at_ks.uiuc.edu>, SHRUTEE JEURKAR <shrutisena18_at_gmail.com>
Date: Thursday, June 6, 2019 at 2:34 AM
To: <namd-l_at_ks.uiuc.edu>
Subject: namd-l: vecsub:two vectors don't have the same size

 

Dear all,

I am generating the parameters, using FFTK tool(VMD 1.9.4), of chain molecule which has ether oxygen in it. For charge optimization, I am running water interaction calculation in Gaussian & it is terminating normally. As oxygen is h-bond acceptor, I have generated its Gaussian input file accordingly. The log file of water molecule interaction with ether oxygen is running smoothly in gview. But while uploading the log file in FFTK in "water interaction" tab, it is showing "Error:vecsub:two vectors don't have the same size". Earlier when I used FFTK for another molecule which had carbonyl oxygen, it worked without any error.
How can I resolve the error? Can anyone guide me?

Thank You in advance.

 

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Thanks & Regards,

Shruti