<div dir="ltr">Dear Marco, <div>  Thanks a lot for your kind reply. I guess I will now able to solve my problem with the given examples in regtest directories. Thanks to both of you. </div><div><br></div><div>Regards,</div><div>Abhi<br><br>On Wednesday, 28 January 2015 01:50:06 UTC+1, Marco  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<br><br>If you grep MULTIPLE_FORCE_EVALS through the regtest directories you can find some very useful example input files:<br><br>grep -i  MULTIPLE_FORCE_EVALS ~/cp2k-2.5.1/tests/QS/regtest-<wbr>*/*.inp<br><br>Take a look at the dip-mixed.inp file located in the /cp2k-2.5.1/tests/QS/regtest-<wbr>ot-1/ directory. It demonstrates a perfect example of what Dr. Hutter explained.<br><br>Best regards,<br>Marco<br><br>On Tuesday, January 27, 2015 at 10:24:20 AM UTC-5, Abhi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br>Dear Juerg,<div>   Many thanks for the suggestion. I am actually interested to do it using 'Multiple_force_evals' as you suggested.. However, I am still not sure how to define an additional potential (as you pointed out) in Cp2k. I would greatly appreciate if you (or anyone else)  provide some further guidance for this.</div><div><br></div><div>Thanks in advance </div><div><br></div><div>Regards, Abhi</div><div><br></div><div><br>On Wednesday, 21 January 2015 17:54:52 UTC+1, jgh  wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>I see two ways to do this
<br>
<br>1) use CV's and Restraints with the 'wrong' sign
<br>2) Multiple_force_evals with
<br>    1) the QS system
<br>    2) a classical force field with your potential
<br>   and a total energy E = E1 + E2
<br>
<br>regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
<br>Universität Zürich                   E-<wbr>mail: <a rel="nofollow">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: -----To: <a rel="nofollow">cp...@googlegroups.com</a>
<br>From: Abhi 
<br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a>
<br>Date: 01/21/2015 04:58PM
<br>Subject: [CP2K:6024] Repulsive harmonic potential between atoms?
<br>
<br>Dear all, 
<br>   
<br>     Is it possible to apply a repulsive harmonic potential between atoms in CP2K without specifying them in CVs? 
<br>
<br>Looking forward for the kind responses.
<br>
<br>Thanks in advance.
<br>
<br>Regards, Abhi
<br>
<br>
<br>
<br>
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