Re: Improper section for parameterization

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Nov 21 2017 - 07:26:17 CST

• Next message: Srijita Paul: "NAMD energy run in VMD"
• Previous message: Theodora Teddy: "Improper section for parameterization"
• In reply to: Theodora Teddy: "Improper section for parameterization"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi,

These are wildcards: they match any atom type.

Jerome

On 21 November 2017 at 14:20, Theodora Teddy <teddygirl1001_at_gmail.com>
wrote:

> Hello,
> I am doing parameterization of a small molecule, using the topology and
> the parameter file from CHARMM27. I have a question about the IMPROPER
> section in the parameter file. What does X means, found in some lines like
> the following?
>
> CPB X X C 90.0000 0 0.0000 ! ALLOW HEM
>
> ! Heme (6-liganded): substituents (KK 05/13/91)
>
> CT2 X X CPB 90.0000 0 0.0000 ! ALLOW HEM
>
> ! Heme (6-liganded): substituents (KK 05/13/91)
>
>
> Thank you for your time.
>

• Next message: Srijita Paul: "NAMD energy run in VMD"
• Previous message: Theodora Teddy: "Improper section for parameterization"
• In reply to: Theodora Teddy: "Improper section for parameterization"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:47 CST