<div class="gmail_quote">2009/10/28 Liliya Shamova <span dir="ltr"><<a href="mailto:lshamova@yahoo.com" target="_blank">lshamova@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>Hi everybody!<br></div></div></div></blockquote><div><br>Dihedrals seem be incorrect. Check it. (I don't know what have to be, is it planar molecule or not, it have be known, but it seems to be incorrect, as you say molecule distorted) Additionally, you should use improper dihedrals for making planar parts.<br>
</div></div><br>P.S. <br><br>1) I think, this acid is charged in neutral pH. OOC-COO (2-), not HOOC-COOH<br><br>2) Why not to use topology of charged ASP residue side chaas starting point?<br>