Hi Gustavo!
You are right. The values are in degrees. I will convert them into radians.
Thank you very much for your help!
All the best,
Francisco
--
Francisco Corzana
Departamento de Química
Complejo Científico-Tecnológico
Universidad de La Rioja
Madre de Dios, 51.
26006 Logroño (La Rioja) Spain
e-mail: francisco.corzana.unirioja.es
www.francisco-corzana.com
Tel +34941299632
> El 23 mar 2016, a las 21:15, Gustavo Seabra <gustavo.seabra.gmail.com> escribió:
>
> Hi Francisco,
>
> First, a disclaimer: This is not my area of expertise or my code. So, I can only guess at what is happening here…
>
>> When I try to run the simulation, I get now this strange error message:
>> […]
>
>> PHI= ******* TETA= ******* OMEGA= *******
>> A1= 15.930 A2= 5.489
>> VIOLATIONS 0 RESIDUALS 0.00000
>
> in the errors you report, the ***** only mean that the numbers are too large for the format, and thus cannot fit in the space available. This should not be a real problem. However, from your file, I read:
>
>> optphi(1)=75.3082,
>> opttet(1)=-37.6177,
>> optomg(1)=-129.629,
>
> Are those values in degrees or in radians? (look like degrees) The code apparently expects them to be in radians, since it converts to degrees for printing. If they are in degrees, that could explain the stars you get, and that may be generating another error down the road.
>
>> Invalid stop to time: ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
>
> This means that a timer stopped working. It could be that something went wrong in the step above, and that is just a symptom.
>
> I’m sorry I can’t help any further, since I’m only guessing by looking at the code. But if you keep getting errors, the code author is identified in the headers of the pcshift.F90 file:
>
>> !============================================================================
>>
>> ! PROGRAM PCSHIFT
>> ! Pseudocontact shift constraints for energy minimization and MD
>>
>> ! written by
>> ! Giovanni Gori-Savellini and Andrea Romagnoli
>> ! Department of Chemistry, University of Florence
>> ! e-mail: nanni at risc1.lrm.fi.cnr.it
>> ! roma at risc1.lrm.fi.cnr.it
>>
>> !============================================================================
>
> I suppose he’ll be able to help you better.
>
> Best regards,
> Gustavo.
>
>
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Received on Wed Mar 23 2016 - 14:00:03 PDT
