[gmx-users] genconf, grompp

saly jackson saly.jackson12 at gmail.com
Sat Mar 10 02:13:34 CET 2012

Hi everybody

After using genconf to build a .gro file for example containing 100000
molecules, I want to use grompp to minimize the system as the following:
  genconf -f H.gro -nbox 10 100 100 -o H-largebox.gro
grompp -f minim.mdp -c H-largebox.gro -p topol.top -o HMin.tpr -maxwarn 1

Although I see in the H-largebox.gro file 100000 molecules coordination,
I receive the following error after running grompp.

Program grompp, VERSION 4.5.4
Source code file: grompp.c, line: 1370

Fatal error:
There was 1 error in input file(s)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"Just a Minute While I Reinvent Myself" (Red Hot Chili Peppers)

Would you please help me?

Thanks alot,

Best Regards,

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