VMD-L Mailing List

From: Adupa Vasista (adupavasista_at_gmail.com)
Date: Wed Jul 10 2019 - 10:32:16 CDT

Better to add topology and parameter file for water.

On Wed, Jul 10, 2019 at 8:00 PM 黄洋 <leolovege_at_stu.xmu.edu.cn> wrote:

> Dear Sir:
>
> I used to use all27 as the force field parameter, but I got an error when
> I changed it to all36.
>
> Errors:
>
> FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE OT
>
> ------------------------------------------------------------------------------------------
>
>
> I have used top_all27_prot_lipid_na.inp as topology file to build .psf
> file by VMD Autopsf module. futhermore, I carried out molecular dynamics
> simulation using par_all27_prot_lipid.inp as force field parameters in
> NAMD.
>
> It always works until topology file was replaced with top_all36_prot.rtf
> and force field parameters file was replaced with par_all36_prot.prm.
>
> ------------------------------------------------------------------------------------------
>
>
> I would be appreciated if anyone could tell me how to solve it.
>
> Thanks
>
>
> Yang Huang
>
> Xiamen University.
> 

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