[gmx-users] Ris: MM/PBSA

[Andrea Spitaleri]

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-------- Messaggio originale --------
Oggetto: Re: [gmx-users] MM/PBSA
Da: "Kingsley Theras Primus Dass ." <105726107 at gms.tcu.edu.tw>
A: gmx-users at gromacs.org
CC:

sure ....
the below is my command line
qsub /home/hauren32/Desktop/work/MM_PBSA_2.0/GMXPBSAtool/gmxpbsa0-1_TEST.pbs

and the files i have are
1. npt.xtc
2.npt.tpr
2.index.ndx
3.topol.top
4. gdp.itp
5.protein.itp




2017-08-09 12:22 GMT+08:00 Amir Zeb <zebamir85 at gmail.com>:

> can you please paste your command line here?
> we can judge where you are wrong
>
>
> On Aug 9, 2017 12:50 PM, "Kingsley Theras Primus Dass ." <
> 105726107 at gms.tcu.edu.tw> wrote:
>
> Hi everyone,
>
> I am trying to calculate the binding free energy between protein and ligand
> by using MM/PBSA. I included all the .itp files.  But when run the command,
> am getting an error saying "NO XTC" Could someone help me, what would be
> wrong, why such error occurs. i have pasted the error message below.
>
>
> Thank you!
>
>
> Select a group:
> -------------------------------------------------------
> Program trjconv_mpi, VERSION 4.5.5
> Source code file: trxio.c, line: 832
>
> Fatal error:
> No XTC!
>
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> "You Could Make More Money As a Butcher" (F. Zappa)
>
> Select group for least squares fit
> Selected 27: 'complex'
> Select group for centering
> Selected 27: 'complex'
> Select group for output
> Selected 27: 'complex'
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