Dual topology FEP

From: Ropon-Palacios G. (biodano.geo_at_gmail.com)
Date: Tue Jun 15 2021 - 19:24:46 CDT

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Dear namd users,

I am trying to generate a protein with dual topology, but when the mutator plugin runs, I get faulty coordinates for the atom that I mutate, example of the error

Created by CHARMM version 36 1

psfgen) ERROR!  Failed to parse autogenerate statement.  Line 40: AUTO ANGLES DIHE PATCH

psfgen) ERROR!  Failed to parse improper statement.  Line 37480: IMPR C    CA +  N   O 

reading coordinates from pdb file mtemp-AP1.pdb for segment AP1

psfgen) Warning: failed to set coordinate for atom CB     ALA:10   AP1

psfgen) Warning: failed to set coordinate for atom HB1   ALA:10   AP1

psfgen) Warning: failed to set coordinate for atom HB2   ALA:10   AP1

psfgen) Warning: failed to set coordinate for atom HB3   ALA:10   AP1

help me.

Best,

Geo.

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