VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 18 2021 - 02:28:25 CST

Sorry, it is a problem of namd, I have redirected to namd
fp

---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Thu, Nov 18, 2021 at 9:21 AM
Subject: autopsfgen looking for wrong angle
To: VMD Mailing List <vmd-l_at_ks.uiuc.edu>

While attempting to minimize a CHCL3 box built from CHARMM36-provided
toppar_chloroform_dh.str, autopsfgen 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 autopsf looking for those wrong angles? The central atom is carbon
not hydrogen.

Thanks for advice
francesco pietra