AMBER Archive (2008)

Subject: Re: AMBER: Regarding SHAKE

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 02 2008 - 12:54:59 CDT

On Sun, Mar 30, 2008, gurpreet singh wrote:
>
> I am using versin 9.0 of AMBER. I want to put bond constraints between some
> of the atoms in my system.
> None of these atoms are hydrogens. In such case can we still put constraint
> using SHAKE?
>
> According to manual ntc=3 is not available for parallel version of AMBER and
> ntc=2 is only for constraining those bonds which are with hydrogen atoms.
>

The manual seems clear here: if you want to SHAKE non-hydrogen atoms, you have
to use a serial version of the code.

...regards...dac

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