ERROR 164 [file topol.top, line 100195]: No default Ryckaert-Bell. types

vardhan
Fri, 29 Nov 2024 04:38:29 +0000
User discussions

GROMACS version: 2020.1
GROMACS modification: No

Hi all,

I am trying to simulate a system with triethyl citrate molecule. Initially I built the molecule by mapping the atoms to the opls_aa atom types. I modified the rtp file by including the atom names, types, and charges. Also defined the bonds accordingly.

I, then, generated the topology of the system (with 400 molecules) using ‘pdb2gmx’. In the .top file, I can see that angles and dihedrals section got fulfilled automatically with specific function name. But the function constants are absent.

When I used ‘grompp’ to generate the ‘.tpr’ for energy minimization I got around 400 errors “No default Ryckaert-Bell. types”.

Can some one please let me know how to overcome this error?

Thanks in advance.

4 posts - 2 participants