Dear <span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Christoph,</span><div><font class="Apple-style-span" face="arial, sans-serif"><br></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif">Thanks very much for your explanation. I will try to figure it out by consulting the manual of orca. Thanks.</font></div><div><font class="Apple-style-span" face="arial, sans-serif"><br>
</font></div><div><font class="Apple-style-span" face="arial, sans-serif">Best Regards,</font></div><div><font class="Apple-style-span" face="arial, sans-serif">qinghua<br></font>
<div><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Date: Thu, 08 Dec 2011 12:09:03 +0100</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">From: Christoph Riplinger <</span><a href="mailto:cri@thch.uni-bonn.de" style="color: rgb(0, 0, 204); font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">cri@thch.uni-bonn.de</a><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Subject: Re: [gmx-users] how to set the BASENAME in QMMM simualtions</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "> using gromacs/orca</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">To: Discussion list for GROMACS users <</span><a href="mailto:gmx-users@gromacs.org" style="color: rgb(0, 0, 204); font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">gmx-users@gromacs.org</a><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Message-ID: <</span><a href="mailto:4EE09ACF.7080807@thch.uni-bonn.de" style="color: rgb(0, 0, 204); font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">4EE09ACF.7080807@thch.uni-bonn.de</a><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Content-Type: text/plain; charset=ISO-8859-1; format=flowed</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Dear Qinghua,</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Yes indeed. It's what you give in the ORCA input file, but without the</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">coordinates, charge, multiplicity, and the Opt or EnGrad keyword.</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Hope that helps,</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">Christoph</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); "><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">On 12/08/2011 11:43 AM, Qinghua Liao wrote:</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> Dear GMX users,</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> Could someone give me some suggestions on how to set the BASENAME file</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> in the QMMM simulations using gromacs/orca? Is the BASENAME file the</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> inp file in orca? Thanks very much!</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> Best Regards,</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">> Qinghua</span><br style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">
<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">></span></div></div>