VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 18 2021 - 02:27:31 CST

While attempting to minimize a CHCL3 box built from CHARMM36-provided
toppar_chloroform_dh.str, namd crashes

FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CCM HCM CLCM (ATOMS 1 5 4)
> FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CCM HCM CLCM (ATOMS 1 5 4)
>

Actually, the prm part of the str (which was read by namd) l correctly
furnishes

> ANGLES
> CLCM CCM CLCM 0.0 111.30
> HCM CCM CLCM 0.0 107.57
>

Why is namd looking for those wrong angles? The central atom is carbon not
hydrogen.

Thanks for advice
francesco pietra