<DIV><SPAN>On 11/04/12, <B class=name>Chrisostomos Batistakis </B><tomyvanbatis@gmail.com> wrote:</SPAN></DIV><BLOCKQUOTE style="BORDER-LEFT: #00f 1px solid; PADDING-LEFT: 13px; MARGIN-LEFT: 0px" class=iwcQuote cite=mid:CANUMDh9dz2+MrJK54PDQZpW34TN2s2m3haRH9KNpM1h2vHLxhA@mail.gmail.com type="cite">
<DIV class="mimepart text html">Dear all<br /><br />I am looking in the manual but I don't understand...<br /><br />When using <B>vdw-type =cut-off</B> in the .mdp file, is the LJ potential only truncated in the cut-off distance r<FONT size=1>c</FONT>, or is it also shifted in order to avoid discontinuity when <FONT size=+0>r<FONT size=1>ij</FONT>=r<FONT size=1>c</FONT></FONT> ?<br /><br />If no, how can I have a shifted and truncated LJ potential?</DIV></BLOCKQUOTE>
<DIV> </DIV><DIV>Please check out the manual. Sections 4.1 and 7.3.11 come to mind.</DIV><DIV> </DIV><DIV>Mark </DIV>