<div><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Is there any problem for using the current version of acpypi for<br>
preparing topologies for using the version 3.3.1 of gromacs?.<br>
Best regards.<br>
Lucio.<br><br></blockquote></div><div><br></div><div>At first no, specially if you're using the appropriate ffamber, since it's not recommended to use acpypi, which generates GAFF or AMBER forcefields, with different forcefields than AMBER.<div>
<br></div><div>Although acpypi can generate putative oplsaa parameters, this is really experimental.</div><div><br></div><div>And be aware that it seems that there are issues with am1bcc charges method implemented in mopac for antechamber.</div>
<div><br></div><div>My suggestion is to use RED to get the charges and then use acpypi to get the topologies.</div><div><br></div><div>Cheers,</div><div><br></div><div>Alan<br></div></div>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>
Department of Biochemistry, University of Cambridge.<br>80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>>><a href="http://www.bio.cam.ac.uk/~awd28">http://www.bio.cam.ac.uk/~awd28</a><<<br>
</div>