From owner-chemistry@ccl.net Wed May 24 18:47:00 2006 From: "Eric Hu list.eric%gmail.com" To: CCL Subject: CCL: freeze interval vibrations Message-Id: <-31829-060524173826-23608-99X3dMaXVpxz8BXrrsRS5g,,server.ccl.net> X-Original-From: "Eric Hu" Content-Type: multipart/alternative; boundary="----=_Part_24727_29052931.1148503596537" Date: Wed, 24 May 2006 13:46:36 -0700 MIME-Version: 1.0 Sent to CCL by: "Eric Hu" [list.eric_+_gmail.com] ------=_Part_24727_29052931.1148503596537 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, I am conducting an organic molecular assembly simulation (about 55 atom= s in each subunit and there are 12 subunit in total). I want to freeze the subunit internal vibration (saving sampling time) during md since I am more interested in the assembly process between subunits. Are there any suitable "rigid body" molecular dynamics packages for this purpose? Thank you. Eric ------=_Part_24727_29052931.1148503596537 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi, I am conducting an organic molecular assembly simulation (about 55 atoms in each subunit and there are 12 subunit in total). I want to freeze the
subunit internal vibration (saving sampling time) during md since I am more interested in the assembly process between subunits.

Are there any suitable "rigid body" molecular dynamics packages f= or this purpose? Thank you.

Eric
------=_Part_24727_29052931.1148503596537--