Re: NAMD configuration file

From: Rui Chen (rchen6_at_ualberta.ca)
Date: Thu Aug 29 2019 - 19:32:43 CDT

Hello,

Is there anyone help me solve this problem? Thank you in advance.

Best regards,
Rui

On Tue, Aug 27, 2019 at 2:55 PM Rui Chen <rchen6_at_ualberta.ca> wrote:

> Hello,
>
> I am running MD simulation using NAMD. The input files were prepared from
> AMBER force field. I realized there are some differences between AMBER and
> CHARMM force fields. "The most important difference concerns the 1-4
> non-bonded charge-charge interactions, which are scaled by a factor of
> 0.833 in the AMBER force field and scaled by a factor of 1.0 in the CHARMM
> force field." I am following a charmm force field configuration file. Is
> there any other parameters that I need to change? For example, in AMBER
> force field, switches off, rather than scaling.
>
> If I forget to set the 1-4 scaling to 0.8333 (I used 1.0), how it will
> influence the system? Thank you.
>
> Best regards,
> Rui
>

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