[gmx-users] MM/PBSA

Kingsley Theras Primus Dass . 105726107 at gms.tcu.edu.tw
Wed Aug 9 05:50:20 CEST 2017

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:

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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