Re: [AMBER] Error in SMD running

From: David A Case <david.case.rutgers.edu>
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:

    igr1='.1-457&!.H*',

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


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Received on Thu Jul 09 2020 - 06:00:03 PDT
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