[gmx-users] gbsa.itp problem

Yao Yao yao0o at ymail.com
Tue Sep 6 23:38:16 CEST 2011

Hi All,

when I grompp for energy minimization, I met the error like,


Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
checking input for internal consistency...
processing topology...
Opening library file /share/apps/gromacs407/share/gromacs/top/ffamber03.itp
Opening library file /share/apps/gromacs407/share/gromacs/top/ffnonbonded.itp

WARNING 1 [file ffnonbonded.itp, line 38]:
  Overriding atomtype NA

Opening library file /share/apps/gromacs407/share/gromacs/top/ffbonded.itp
Opening library file /share/apps/gromacs407/share/gromacs/top/gbsa.itp

ERROR 1 [file gbsa.itp, line 1]:
  Invalid directive implicit_genborn_params

Program grompp, VERSION 4.0.7
Source code file: toppush.c, line: 756

Fatal error:
Unknown bond_atomtype 0.172

Since in the version 4.0.7 there is no gbsa.itp, I simply copied the file with the same name from gmx 4.5-4 and introduced ffamber03 force field into 4.0.7.
I understand updating to 4.5.X will solve this problem, but for testing my QMMM semi-empirical implementation, I have to use gmx version 4.0.7, at least for now.
So I am wondering if there is any way I can solve it in 4.0.7.


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