AMBER Archive (2009)

Subject: Re: [AMBER] "extra points" incompatibility with pmemd

From: case (case_at_biomaps.rutgers.edu)
Date: Wed Oct 21 2009 - 07:22:28 CDT

On Wed, Oct 21, 2009, mousumi wrote:
>
> I am trying to simulate a system containing DNA and ions using PMEMD. The
> system has been solvated using the frcmod.tip4pew forcefield and TIP4PEWBOX
> water box. After the normal minimization and equlibration with "sander"
> when I am going for the MD production run, its giving me the error "PMEMD
> cannot process prmtop files with extra points data! Please use sander 9.0
> instead" and then stopped running. Please let me know what I should do to
> avoid the error.

Seems to me that the message you received provides the information you
are requesting, about how to avoid the error. Version 10 of pmemd supports
extra points, so upgrading is another option.

...dac

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