VMD-L Mailing List
From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Apr 14 2020 - 14:52:10 CDT
- Next message: Francesco Pietra: "Fwd: ATOM LPH"
- Previous message: Francesco Pietra: "ATOM LPH"
- In reply to: Francesco Pietra: "Fwd: ATOM LPH"
- Next in thread: Francesco Pietra: "Fwd: ATOM LPH"
- Reply: Francesco Pietra: "Fwd: ATOM LPH"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
and i can imagine that there what I used is not an updated FF
---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Tue, Apr 14, 2020 at 9:48 PM
Subject: Fwd: ATOM LPH
To: VMD Mailing List <vmd-l_at_ks.uiuc.edu>
I forgot to mention that I had loaded to VMD
CGenFF: Topology for the Charmm General Force Field v. 3.1 *
* for Small Molecule Drug Design
---------- Forwarded message ---------
From: Francesco Pietra <chiendarret_at_gmail.com>
Date: Tue, Apr 14, 2020 at 7:57 PM
Subject: ATOM LPH
To: VMD Mailing List <vmd-l_at_ks.uiuc.edu>
Hello
Parameterizing a small organic molecule bearing a iodine atom with
CHARMM General Force Field (CGenFF) program version 2.2.0, the line
ATOM LP1 LPH 0.050 ! on I
was written in the topology, at the end of the list of atoms.
Autopsf with VMD 1.9.4a38 for that molecule as a ligand of nucleosides,
crashed with error "unknown atom type LPH"
Commenting out that line, psf/pdb were generated.
Is that what is now expected?
thanks for advice
francesco pietra
- Next message: Francesco Pietra: "Fwd: ATOM LPH"
- Previous message: Francesco Pietra: "ATOM LPH"
- In reply to: Francesco Pietra: "Fwd: ATOM LPH"
- Next in thread: Francesco Pietra: "Fwd: ATOM LPH"
- Reply: Francesco Pietra: "Fwd: ATOM LPH"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]