Re: Several issues (possible bugs) in REST2 - soluteScalingFile & langevinTemp

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Tue Jan 15 2019 - 16:57:42 CST

Thank you for reporting these.

The soluteScalingFile issue is fixed in the current nightly build.

Jim

On Tue, 15 Jan 2019, Aravinda Munasinghe wrote:

> Dear NAMD users,
> In my recent attempt to use REST2 in namd2.13 I found following two
> problems.
> 1. Though I define soluteScalingFile in my common conf file, when
> namd getting executed, it looks for scaling solute atoms in the default
> file which is the coordinate file
> "Info: Reading solute scaling data from file: coordinate PDB file (default)"
> 2. Though lengevinTemp defined in the "aaqaa3_rest2_base.namd", when you
> execute namd, you get the error for having multiple langevinTemp
> definitions. (commenting the langevinTemp removes the error.
> Thank you,
> Best regards,
> --
> Aravinda Munasinghe,
>

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