Re: [AMBER] RESP charge derivation

From: Jason Swails <>
Date: Fri, 19 Jun 2015 22:47:18 -0400

On Fri, Jun 19, 2015 at 5:17 PM, Neelanjana Sengupta <>

> Hi Jason,
> Yes, there was an extra line. However, I am now getting this error:
> At line 575 of file resp.F (unit = 5, file = '')
> Fortran runtime error: Bad value during integer read
> There are no instructions on how many spaces to be left out, etc, so some
> info would be great. I could also send you the file if that's convenient.

​Whitespace is ignored (except when it is inside quotes as part of a string
assignment). You can have as much or as little of it as you want.​

This error message means that one of the input fields that resp is trying
to read is *expecting* an integer, but is not an integer. So look for
anywhere in that is a string or a floating point number, and
see if it corresponds to a variable (described in the manual, hopefully)
that expects an integer.

I've never actually used the resp program before, but the error messages
are similar to ones I've seen in sander and pmemd. The advice I'm giving
you is general tips for debugging these kinds of issues both here and with
other programs.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Jun 19 2015 - 20:00:03 PDT
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