You can use setBox command when you're running Leap to set the simulation box and not solvate the system with water.
-Charlie
________________________________________
From: Mochena, Mogus D. [mogus.mochena.famu.edu]
Sent: Friday, September 09, 2016 11:36 AM
To: amber.ambermd.org
Subject: [AMBER] PME calculation for Vacuum?
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 - 12:00:05 PDT
