AMBER Archive (2004)

Subject: Re: AMBER: anisotropic scaling

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 13 2004 - 15:43:02 CDT

On Tue, Jul 13, 2004, Xiang, Tian-Xiang wrote:
>
> The use of ntp = 2 for anisotropic pressure scaling in a Sander run lead
> to the following error:
>
> "NTP ( 2) must NOT be 2.
>
> Non-isotropic scaling is currently NOT supported.
> Use NTP of 0 or 1"
>
> The manual does not say that this is NOT supported. What's another way
> to do anisotropic pressure scaling for a membrane system?

Upgrade to Amber 8. (The above message appears to be from Amber 6, which is 4+
years old.) If you have an orthogonal cell (all angles 90 degrees),
you may be able to disable the above check, but you should proceed carefully,
since I am not sure that this has ever been tested. Even in the current
version, care is recommended, since the Amber developers have very little
experience with membrane simulations.

...dac

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