<DIV>Hi, David</DIV>
<DIV>Thank you very much!</DIV>
<DIV> </DIV>
<DIV>I got a .top file for Simple L-J simulation from you a few weeks ago.</DIV>
<DIV>I added in another type of atom C into this .top file, as below </DIV>
<DIV><FONT size=2>
<P>[ defaults ]</P>
<P>; nb-function combinationrule</P>
<P>1 2</P>
<P>[ atomtypes ]</P>
<P>; type mass charge ptype sig eps</P>
<P>AR 15.011 0.0 A 0.12340E-02 0.23574E-05 </P>
<P>C 12.011 0.0 A 0.23402E-02 0.33740E-05 </P>
<P>[ moleculetype ]</P>
<P>; molname nrexcl</P>
<P>Argon 1</P>
<P>Carbon 2</P>
<P>[ atoms ]</P>
<P>; id at type res nr residu name at name cg nr</P>
<P>1 AR 1 Argon AR 1 </P>
<P>2 C 2 Carbon C 2</P>
<P>[ system ]</P>
<P>; systemname</P>
<P>Argon</P>
<P>[ molecules ]</P>
<P>; molecule number</P>
<P>Argon 1000</P>
<P>Carbon 729</P></FONT></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>But when grompp, it had errror messgae </DIV>
<DIV><FONT size=2>
<P>Fatal error: Moleculetype Argon contains no atoms</P></FONT></DIV>
<DIV>Do you know any problem in the modified .top file </DIV>
<DIV> </DIV>
<DIV>Thanks!</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><B><I>David van der Spoel <spoel@xray.bmc.uu.se></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Sat, 8 Nov 2003, Albert Sun wrote:<BR><BR>>Hi, David, <BR>>I could not understand why I can ONLY have 1 particle per cubic length unit, not<BR>>more?<BR>vanderwaals radius is 1<BR>>Thanks!<BR>> <BR></BLOCKQUOTE><p><hr SIZE=1>
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