<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
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<br>From: Abhi 
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<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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<br></blockquote></div></div>