AMBER Archive (2009)

Subject: Re: [AMBER] input file / skinnb

From: Mag. Thomas Taylor (thomas.taylor_at_univie.ac.at)
Date: Thu Sep 17 2009 - 00:50:16 CDT

On Wednesday 16 September 2009 13:56:01 case wrote:
> On Wed, Sep 16, 2009, Mag. Thomas Taylor wrote:
> > Anyway as it turns out the skinnb parameter leads to "error in reading
> > namelist cntrl".
>
> The skinnb variable is in the &ewald namelist, not in &cntrl. The manual
> correctly states this, but I sympathize with you, since I've made this
> mistake myself.
Wow thanks. I could have read that part of the manual another ton of times
without noticing.

Thank you,
Thomas

> One helpful idea: compile a version of sander using gfortran, and keep it
> handy when you have problems with namelists. It gives good error messages
> (like "Cannot match namelist object name skinnb") when you have a bad
> namelist variable. It's too bad that the Intel (and some other) compilers
> don't do the same.
>
> ...dac
>
>
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