Reading double precision coordinate data with grompp

Paul31
Thu, 10 Oct 2024 05:57:38 +0000
User discussions

GROMACS version: 2024.3 (double precision)
GROMACS modification: No

Hello there, I’m looking to couple gromacs with another code. All molecules are rigid so I need to be able to input and output atom coordinates in double precision for the other code to work.

I have complied gmx_d but I am having some trouble getting grompp to read atom position data in double precision. The file formats listed in the user manual for grompp are gro, g96, pdb, brk, ent, esp and tpr, however these do not seem to be acceptable in double precision. Is there anything I might be missing that would allow me to do this?

Any help or advice would be greatly appreciated!

Paul

8 posts - 3 participants