[AMBER] Error generating gau_job.inp

From: Giovanni Grazioso <giovanni.grazioso.unimi.it>
Date: Thu, 19 Apr 2018 12:16:47 +0200

Dear Amber users and developers,
    
    I'm trying to perform QM/MM simulations by amber/gaussian09 module on a system containing a boron atom. I have correctly prepared the input files (prmtop, crd, mdin) but there is an error in the automatic creation of the gau_job.inp file. It is possible that the amber scripts do not recognize boron atom in the prmtop file and a "^.^." replaces "B" in the created gau_job.inp file. For this reason gaussian calculations do not start.

Any help/suggestion is appreciated.

Thank you.

Giovanni 

-- 
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Giovanni GRAZIOSO, Ph D
Dipartimento di Scienze Farmaceutiche - DISFARM
Università degli Studi di Milano
Via L. Mangiagalli 25 - 20133 Milano (Italy)
Office: +039/02503-19352 - Lab: +039/02503-19351
Fax: +039/02503-19359 - E-mail: giovanni.grazioso.unimi.it
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Received on Thu Apr 19 2018 - 03:30:03 PDT
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