From: SM Bargeen A Turzo (s.turzo_at_vikes.csuohio.edu)
Date: Fri Apr 27 2018 - 11:41:53 CDT

Thank you so much JC. I will do that.

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________________________________
From: JC Gumbart <gumbart_at_physics.gatech.edu>
Sent: Friday, April 27, 2018 12:30:06 PM
To: SM Bargeen A Turzo
Cc: vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l: Resp on VMD

It seems to be a problem with resp version 2.4 distributed here: http://upjv.q4md-forcefieldtools.org/REDServer-Development/resp/

I am not entirely clear if this is a forked development, but only resp 2.1 is distributed with AmberTools. I tried updating our input file format to support 2.4, but there are serious problems I canít easily resolve, e.g., their own test input files donít work! Since this suggests a deeper issue with their code, Iím not going to pursue it further.

Instead, just download resp 2.1 and it should work fine.

Best,
JC

On Apr 23, 2018, at 6:36 PM, JC Gumbart <gumbart_at_physics.gatech.edu<mailto:gumbart_at_physics.gatech.edu>> wrote:

That looks like a fortran error, suggesting that it canít find one of the files. If I read it correctly though, there is no file name associated (or at least it only provides the location in the error).

Can you send me OFF-LIST the files I need to reproduce the error along with the sequence of commands you used? Maybe even a screenshot of FFTK.

Best,
JC

On Apr 23, 2018, at 4:46 PM, SM Bargeen A Turzo <s.turzo_at_vikes.csuohio.edu<mailto:s.turzo_at_vikes.csuohio.edu>> wrote:

Hi vmd users,
I am trying to fit the esp charges on a molecule using Fftk toolkit(on my macOS) and I have set the RESP Path to resp2.4 executable. However I am getting the following error:

  Unit 6 Error on OPEN: