MMPBSA_Error CHAMBER prmtops cannot be used with 3D-RISM

[Reza Khayat]

Hi,

I'm receiving the error MMPBSA_Error CHAMBER prmtops cannot be used with 3D-RISM when trying to perform 3D-RISM calculations on a trajectory generated using GROMACS. I  use CHARMM-GUI to generate the input files for GROMACS (v2022). The command I use for gmv_MMPBSA (v1.5.2) is:

gmx_MMPBSA -O -i ../mmpbsa_default_gb-pb-rism.in -cs ../step5_1.tpr -ci ../step5_1protein-0_Chains.ndx -cg 1 2 -ct ../combined_500nsec_protein.xtc -cp ../topol.top -eo output_energies_gb-pb-rism.csv -nogui

I realize others have had similar problems but not specifically like this. Moreover, the GB and PB calculations work fine with my data. Any help would be appreciated. 

Best wishes,

Reza

[marioe911116]

This is a limitation... currently 3D RISM can't be performed with chamber prmtop files...

cheers!

[Reza Khayat]

Thank you for letting me know.