From: soumadwip ghosh (soumadwipghosh_at_gmail.com)
Date: Thu Mar 25 2021 - 11:25:58 CDT
Hi all
I have created coordinate and psf files for my system
(step5_input.pdb/psf/crd). However, I would like to add one triple bond
between atom# 22424 and 23768 and also obtain the updated PSF and CRD
files. I tried using molfracture and topotools ion VMD but I am having
difficulty perhaps due to the large size of the system. My question is
there a way to get a CRD and a PSF file for the system with the above new
bond, angle, improper and dihedral info? Is topotool suitable for this
purpose? I have limited experience with these tools (esp toptool or psfgen)
and that's why I am asking for your help. If you can provide me with some
help on how to write a sample psfgen script with my system for the triple
covalent bond that I am looking for that would be of tremendous help. I am
not sure what my PATCH statement would be for PSFGEN to work. You may find
the associated files in the attached link. The FF parameters are in the
toppar directory.
https://urldefense.com/v3/__https://drive.google.com/drive/folders/1z6efalqxQsHyGrljsD07zZ6wOCtYV5mC__;!!DZ3fjg!rsVyllqX1Ad8Xhi6nizuf5uM5looeMfnMm2V4hQoawVVgYwsDDB-FjCq9M0m_VJFHQ$
There are two topotool script in the link that I wrote as well but they did
not get the job done. If you think Topotool should perform the job would
you mind commenting on the script(s) attached for me to figure out what
really went wrong?
Thank you !
Soumadwip Ghosh
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