<DIV>Dear Dr.Kohlmeyer,</DIV>
<DIV> </DIV>
<DIV>First of all - congratulations for the great resource you made available for cpmd users.</DIV>
<DIV> </DIV>
<DIV>now to the point:</DIV>
<DIV> </DIV>
<DIV>I am not trying to save computational load.</DIV>
<DIV> </DIV>
<DIV>The problem is that we want to study the effect of treating some nuclei classically while others as quantum particles; dissection of quantum and thermal fluctuations etc. This is part of the research.</DIV>
<DIV> </DIV>
<DIV>So, please, if someone has practical hints how to do this with CPMD - help us.</DIV>
<DIV> </DIV>
<DIV>Sincerely,</DIV>
<DIV>Iv<BR><BR><B><I>Axel Kohlmeyer <axel.kohlmeyer@theochem.ruhr-uni-bochum.de></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px"><BR>>>> "II" == Ivan Ivanov <IVAN_VAN_VAN@YAHOO.COM>writes:<BR><BR>II> Dear CPMD users,<BR><BR>II> 1.How do I select nuclei for PATH INTEGRAL<BR>II> simulations?<BR><BR>II> e.g I want to treat only 1 nucleus as "quantum",<BR>II> others behaving classically.<BR><BR>hello ivan,<BR><BR>may i ask, what would you want to achieve by that?<BR><BR>i don't think that you would save any significant <BR>computational effort by that. the way path integral<BR>is implemented in cpmd, you basically run a 'regular' <BR>BO- or CP-MD simulation of the whole system for each <BR>replica. so it should not make a difference if only <BR>one or many of the nuclei are treated as 'quantum'.<BR><BR>II> The manual describes the situation where all nuclei<BR>II> are<BR>II> treated as "quantum".<BR><BR>II> 2. Does anyone have experience with using PATH<BR>II> INTEGRAL
<BR>II> SIMULATION coupled with using EXTERNAL POTENTIAL<BR>II> option?<BR><BR>i don't know whether someone has tried this yet, but <BR>due to the way path integral is implemented (see above).<BR>there is a good chance that i will work, or may only <BR>need rather small changes to the source code to make <BR>it work.<BR><BR>II> More generally - Is CPMD suitable for studying quantum<BR>II> behaviour of nuclei under external electrostatic<BR>II> field?<BR><BR>yes. you may want to contact Rodolphe Vuilleumier<BR>, since<BR>he has recently contributed some code for that kind <BR>of computation to the current cpmd development version.<BR><BR>hope this helps,<BR>axel kohlmeyer.<BR><BR>II> Thanks for your answers!<BR>II> Iv<BR><BR><BR><BR><BR><BR><BR><BR><BR>II> __________________________________<BR>II> Do you Yahoo!?<BR>II> Yahoo! SiteBuilder - Free web site building tool. Try it!<BR>II> http://webhosting.yahoo.com/ps/sb/<BR>II>
_______________________________________________<BR>II> CPMD-list mailing list<BR>II> CPMD-list@cpmd.org<BR>II> http://www.cpmd.org/mailman/listinfo/cpmd-list<BR><BR><BR><BR>--<BR><BR>=======================================================================<BR>Axel Kohlmeyer e-mail: axel.kohlmeyer@theochem.ruhr-uni-bochum.de<BR>Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673<BR>Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045<BR>D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/<BR>=======================================================================<BR>If you make something idiot-proof, the universe creates a better idiot.<BR>_______________________________________________<BR>CPMD-list mailing list<BR><A href="mailto:CPMD-list@cpmd.org">CPMD-list@cpmd.org</A><BR>http://www.cpmd.org/mailman/listinfo/cpmd-list</BLOCKQUOTE><p><hr SIZE=1>
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