<div dir="ltr"><div>Hi,<br></div><div>If you are running "real" periodic systems and not some molecule embedded in a big periodic box you want to be careful as to how to define electrostatic charges from ab-initio calculations. The zero of the electrostatic potential is ill-defined for periodic systems and different ab-intio codes can give you very different ESP charges. I worked on this problem a few years ago a found a simple solution to it. See: J. Chem. Theory Comput., 2009, 5 (10), pp 2866–2878 DOI: 10.1021/ct9003405<br>
My apologies for the personal blurb but it may turn out useful to you after all.<br></div><div>Carlos<br></div><div><div><br><br></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Aug 20, 2013 at 9:53 AM, Dorothea Golze <span dir="ltr"><<a href="mailto:dorothe...@googlemail.com" target="_blank">dorothe...@googlemail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hi,<br><br></div>it seems you are using an old CP2K version. The usage of non-orthorhombic boxes is possible for periodic systems requiring periodic RESP fitting. This option is available since August 2012. Periodic RESP is automatically enabled by using a periodic Poisson solver. <br>
<br></div><div>Regards,<br></div><div>Dorothea<br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">2013/8/20 anirban mondal <span dir="ltr"><<a href="mailto:anirbanbl...@gmail.com" target="_blank">anirbanbl...@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:12.727272033691406px">Dear CP2K users/developers,</span><div>
<font face="arial, sans-serif"> I am trying to compute the RESP charges for some periodic and nonorthorhombic systems (using &RESP). But I found some error while calculating the charges;</font></div>
<div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"><b>CP2K| UNIMPLEMENTED, RESP charges implemented only for orthorhombic cells!</b><br clear="all"></font><div><br></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">How should I use this keywords combination or adding extra keywords to make it work?</span><br>
</div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">Hope you can help me.</span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">regards;</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif;font-size:13px">anirban</span></div><span><font color="#888888">-- <br><div><b style="color:rgb(0,51,51)"><div style="display:inline!important"><b>Anirban Mondal</b></div>
</b></div><div style="text-align:center">
<div><div style="text-align:center"><font color="#003333"><b><i><span style="line-height:115%" lang="EN-IN"></span></i></b></font></div><font color="#003333"><b><i><span style="line-height:115%" lang="EN-IN"></span></i></b></font></div>
</div><div><font color="#003333"><b>Molecular Simulations Lab.</b></font></div><div><font color="#003333"><b><span style="font-family:tahoma,arial,helvetica,sans-serif">Jawaharlal Nehru Centre for Advanced Scientific Research</span></b></font></div>
<div><font color="#003333"><b>Bangalore-560064</b></font></div><div><b style="color:rgb(0,51,51)">India</b></div>
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