Re: [AMBER] Error in SMD running

From: David A Case <>
Date: Thu, 9 Jul 2020 08:32:53 -0400

On Thu, Jul 09, 2020, PRITI ROY wrote:

> igr1=.1-457!.H,

Atommasks require the "&" ("and") symbol to get such an intersection:


If you want to exclude all hydrogens, you need to add the "*" symbol
as above.

You can use the ambmask program to experiment with atom masks, making sure
they are giving you what you want.

....good luck....dac

AMBER mailing list
Received on Thu Jul 09 2020 - 06:00:03 PDT
Custom Search