<div dir="ltr"><div>Thanks Dorothea. Good to know. I'm certainly more an spectator of this list than an active CP2K user, thus, not very aware of all the up-to-date features of the code.<br></div>C.<br><div><div> <br><div class="gmail_extra"> <br><br><div class="gmail_quote">On Tue, Aug 20, 2013 at 10:16 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:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <div dir="ltr"><div><div>Hi Carlos,<br><br>the problem you mention is taken care of in the CP2K implementation of the periodic RESP fit.<br><br></div>Regards,<br></div>Dorothea<br></div><div class="gmail_extra"><br><br><div class="gmail_quote"> 2013/8/20 Carlos Campana <span dir="ltr"><<a href="mailto:campa...@gmail.com" target="_blank">campa...@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> <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.<span><font color="#888888"><br></font></span></div><span><font color="#888888"><div>Carlos<br></div><div><div> <br><br></div></div></font></span></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:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);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><div><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:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:12.7273px">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> </font></span></div></div><span><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </font></span></blockquote></div><br></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </div></div></blockquote></div><br></div><span class=""><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </font></span></div></div></blockquote></div><span class=""><font color="#888888"><br></font></span></div><span class=""><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>.<br> </font></span></blockquote></div><br></div></div></div></div>