Hi there,<div><br></div><div>I didn't have time to improve opls generation in ACPYPE. I need to put a Wiki about it for the moment, but to get the Opls atomtypes, use MKTOP: <a href="http://labmm.iq.ufrj.br/mktop/">http://labmm.iq.ufrj.br/mktop/</a><br>
<br></div><div>Good luck,</div><div><br></div><div>Alan</div><div><br><div class="gmail_quote">On Tue, Jul 20, 2010 at 14:42, <span dir="ltr"><<a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div id=":15s" class="ii gt">Hello all<br>
<br>
I want to study protein-ligand using OPLS ff of Gromacs. For Ligand topology<br>
preparation, I am using ACPYPI where I am getting "9 opls_x 1 <1><br>
C9__ 9 0.056600 0.00000 ; qtot -0.253" in .itp file of ligand.<br>
And thus, atomtype opls_x is not recognised which leads to falal error....<br>
<br>
This C9 is of the form R1=C9H-R2 for which I also searched the ffoplsaa.atp,<br>
but did not get any luck.<br>
<br>
Hope I made myself clear..<br>
Any help will be highly appreciated.<br></div></blockquote></div><br><br clear="all"><br>-- <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>