[Pw_forum] Regarding energy calculation in solvent medium

[Oliviero Andreussi]

Dear Rameswar,

QE has access to implicit solvent models through the Environ module www.quantum-environ.org<http://www.quantum-environ.org>. The module needs to be downloaded separately, e.g. from here<http://qe-forge.org/gf/project/electroemb/frs/>, please take care of downloading the right version for the version of QE that you are using: QE versions 5.3, 5.4 and 6.0 all require Environ-0.2.tgz, previous versions of QE require specific Environ-0.2 packages and may have less features enabled.

Once untarred, the Environ/ directory should be placed inside the main QE directory and the module should be installed following the steps reported in the Environ/README file or online in the Documentation page. The procedure involves a few steps, but it does not require any special library/compiler/linker and it should be easy to follow if you already managed to have the bare QE installed.

To use the module you can refer to the examples in the Environ/examples directory, to the online Documentation page and its FAQ section, to the previous discussions on the PWForum, to the keyword description in the INPUT_ENVIRON file (here<http://nebula.wsimg.com/c3d04ee804fb1a1ddb5402d80b7c8194?AccessKeyId=ECF106C2B7F0B5C40F7B&disposition=0&alloworigin=1> or in the Environ/Doc directory), and eventually you can contact me (directly or via PWForum) if you have any problem with the module.

Best regards,

P.S. please remember to sign with your affiliation when asking questions to the forum.

Oliviero Andreussi
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Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
Emails: oliviero.andreussi @ epfl.ch -or- usi.ch
Tel: +41-(0)58-666-4810 / Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Rameswar Bhattacharjee [bhattacharjeerameswar at gmail.com]
Sent: Thursday, October 27, 2016 6:20 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Regarding energy calculation in solvent medium

Dear QE users,

I want to estimate the binding energy of a complex in water (solvent) medium. Can anybody tell me how to use a implicit solvent model in QE to obtain the solvation energy? Thank you


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best wishes
Rameswar Bhattacharjee