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Dear developers and users,<br>
I am planning to run a Car-Parrinello simulation with cp.x module using
Vanderbilt PP for a system containing some water and acetonitrile
molecules plus one charged tetramethylammonium ion. I wonder if there
could be any problem in using the same PPs I use for the atoms of the
neutral
molecules also for the atoms of the charged TMA ion, or if I should
build special ultrasoft PPs for the TMA atoms. I would appreciate
any comment on this.<br>
Thank you very much,<br>
best wishes,<br>
Giacomo<br>
<pre class="moz-signature" cols="72">--
Giacomo Saielli
Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova;
Via Marzolo, 1 - 35131 Padova, Italy;
Tel: +39-049-8275279; Fax: -5239;
<a class="moz-txt-link-freetext"
href="http://www.chfi.unipd.it/home/g.saielli/">http://www.chfi.unipd.it/home/g.saielli/</a>
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