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?
Thank you.
yhz
At 2016-04-03 21:49:40, "Brent Krueger" <kruegerb.hope.edu> wrote:
>The format of your input file looks good to me. Do you have a blank line
>at the end? The RESP program requires a blank line at the very end of the
>input files.
>
>If you continue to have trouble, send me a note. I've got a Perl script
>that I use that handles all of the formatting details for me (or at least
>the formatting issues that I have encountered) and I'd be happy to share
>that with you.
>
>You might also try running the resp test program. You can do this by
>running "make test.resp" within the $AMBERHOME/AmberTools/test/ directory
>to make sure that the program is working OK.
>
>Cheers,
>Brent
>
>
>
>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?)
>> Thank you.
>>
>>
>> Best regards,
>> yhz
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
>--
>_______________________________________________
>Brent P. Krueger.....................phone: 616 395 7629
>Professor.................................fax: 616 395 7118
>Hope College..........................Schaap Hall 2120
>Department of Chemistry
>Holland, MI 49423
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Received on Sun Apr 03 2016 - 18:00:03 PDT
