[AMBER] PME calculation for Vacuum?

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From: Mochena, Mogus D. <mogus.mochena.famu.edu>
Date: Fri, 9 Sep 2016 18:36:27 +0000

Hi All,

   My attempt to make a periodic calculation with ntb=1, resulted in the following error message:

        peek_ewald_inpcrd: Box info not found in inpcrd.

  The message complains about lack of periodic box. It seems to me such a box is created with solvatbox command which is for solutes surrounded by solvents.

   Earlier messages to similar problem suggest to turn off periodic calculation with ntb=0. Is there a way to do a periodic calculation in vacuum?

  Thanks,

Mogus
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Received on Fri Sep 09 2016 - 12:00:03 PDT