Dear yhzahsc,
> I added a blank line at the end of my du_resp.in,but it cannot work
> as before.
> Could you send me your Perl script that handles all of the
> formatting details?
The blank line: it presence depends on the number of molecules: this
is not homogeneous...
We modified RESP to have an homogeneous code in agreement with the
original documentation...
See
http://upjv.q4md-forcefieldtools.org/REDServer-Development/resp/
resp 2.4 might be the best choice for you...
you could also try PyRED at R.E.D. Server Dev.
http://upjv.q4md-forcefieldtools.org/REDServer-Development/
(resp inputs are generated and are correct for the resp version one
interfaces)
regards, Francois
>> On Sun, Apr 3, 2016 at 3:17 AM, yhzahsc <yhzahsc.163.com> wrote:
>>
>>> Dear all,
>>> I have a problem in building a small molecule(du).When I try to run the
>>> first stage of RESP fit ,it did not produce any files
>>> and said:
>>>
>>>
>>> At line 403 of file resp.F (unit = 5, file = 'du_resp.in')
>>> Fortran runtime error: Bad value during integer read
>>>
>>>
>>> My command is:
>>>
>>>
>>> resp -O -i du_resp.in -o du_resp.out -p du_resp.pch -t du_resp.chg -q
>>> du_resp.qin -e du_b31yp_energy.esp
>>>
>>>
>>> My du_resp.in is:
>>>
>>>
>>> du RESP run #1
>>> &cntrl
>>> ihfree=1,
>>> qwt=0.0005,
>>> iqopt=2
>>> /
>>> 1.0
>>> link
>>> -2 42
>>> 15 0
>>> 8 0
>>> 8 0
>>> 8 0
>>> 7 0
>>> 6 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 6 0
>>> 8 0
>>> 7 0
>>> 1 0
>>> 6 0
>>> 8 0
>>> 8 0
>>> 8 0
>>> 15 -1
>>> 8 -1
>>> 8 -1
>>> 8 -1
>>> 6 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 1 0
>>> 6 0
>>> 1 0
>>> 1 0
>>> 1 0
>>> 8 -1
>>> 6 0
>>> 1 0
>>> 1 0
>>> 1 0
>>> 8 -0.69210
>>> 1 18 1 19 1 20 1 21 1 34 1 35 1 36
>>> 1 37
>>> 5 -0.30790
>>> 1 38 1 39 1 40 1 41 1 42
>>>
>>>
>>> Please give me some advice. (What happened and how to solve the problem?)
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Wed Apr 06 2016 - 07:00:04 PDT
