<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 9/02/2011 7:47 PM, lina zhao wrote:
<blockquote
cite="mid:AANLkTikhwRxrx4EKrYfqXaH5QoLHQgF6WinOk4Q+J=Rb@mail.gmail.com"
type="cite"><br>
Hi, it works<br>
<br>
before I thought it might share some similarity with 4.0.7 which
some bash file helps to update the ff information.<br>
</blockquote>
<br>
The mechanism changed in 4.5. Now "forcefield.*" files do something
significant. Look at the contents and see.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:AANLkTikhwRxrx4EKrYfqXaH5QoLHQgF6WinOk4Q+J=Rb@mail.gmail.com"
type="cite">Thanks,<br>
<br>
lina<br>
<br>
<br>
<br>
<br>
<div class="gmail_quote">On Wed, Feb 9, 2011 at 4:02 PM, David van
der Spoel <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span>
wrote:<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 class="h5">On 2011-02-09 08.56, lina zhao wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px
solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex;
padding-left: 1ex;">
Hi,<br>
<br>
Anyone has successfully tried to add some new force
field in the default<br>
force field (in 4.5)<br>
<br>
so pdb2gmx can show up the (newly-added) force field
which will also be<br>
recognized by gromacs,<br>
<br>
Thanks,<br>
<br>
lina<br>
<br>
</blockquote>
</div>
</div>
Yes it's easy technically.<br>
Just copy e.g. oplsaa.ff to new.ff and edit the files in that
directory (not easy).<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a moz-do-not-send="true" href="mailto:spoel@xray.bmc.uu.se"
target="_blank">spoel@xray.bmc.uu.se</a> <a
moz-do-not-send="true" href="http://folding.bmc.uu.se"
target="_blank">http://folding.bmc.uu.se</a><br>
<font color="#888888">
-- <br>
gmx-users mailing list <a moz-do-not-send="true"
href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<a moz-do-not-send="true"
href="http://lists.gromacs.org/mailman/listinfo/gmx-users"
target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists/Search"
target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a>
before posting!<br>
Please don't post (un)subscribe requests to the list. Use
the www interface or send it to <a moz-do-not-send="true"
href="mailto:gmx-users-request@gromacs.org"
target="_blank">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a moz-do-not-send="true"
href="http://www.gromacs.org/Support/Mailing_Lists"
target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
</font></blockquote>
</div>
<br>
</blockquote>
<br>
</body>
</html>