<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv=Content-Type content="text/html; charset=ks_c_5601-1987">
<meta name=Generator content="Microsoft Word 11 (filtered medium)">
<style>
<!--
/* Font Definitions */
@font-face
        {font-family:¹ÙÅÁ;
        panose-1:2 3 6 0 0 1 1 1 1 1;}
@font-face
        {font-family:±¼¸²;
        panose-1:2 11 6 0 0 1 1 1 1 1;}
@font-face
        {font-family:±¼¸²Ã¼;
        panose-1:2 11 6 9 0 1 1 1 1 1;}
@font-face
        {font-family:"\@±¼¸²";
        panose-1:2 11 6 0 0 1 1 1 1 1;}
@font-face
        {font-family:"\@±¼¸²Ã¼";
        panose-1:2 11 6 9 0 1 1 1 1 1;}
@font-face
        {font-family:"\@¹ÙÅÁ";
        panose-1:2 3 6 0 0 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
        {margin:0cm;
        margin-bottom:.0001pt;
        text-align:justify;
        text-justify:inter-ideograph;
        text-autospace:none;
        word-break:break-hangul;
        font-size:10.0pt;
        font-family:¹ÙÅÁ;}
a:link, span.MsoHyperlink
        {color:blue;
        text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
        {color:purple;
        text-decoration:underline;}
p.MsoPlainText, li.MsoPlainText, div.MsoPlainText
        {margin:0cm;
        margin-bottom:.0001pt;
        text-align:justify;
        text-justify:inter-ideograph;
        text-autospace:none;
        word-break:break-hangul;
        font-size:10.0pt;
        font-family:¹ÙÅÁ;}
span.EmailStyle17
        {mso-style-type:personal-compose;
        font-family:±¼¸²;
        color:windowtext;}
/* Page Definitions */
@page Section1
        {size:595.3pt 841.9pt;
        margin:99.25pt 3.0cm 3.0cm 3.0cm;
        layout-grid:18.0pt;}
div.Section1
        {page:Section1;}
-->
</style>
</head>
<body lang=KO link=blue vlink=purple>
<div class=Section1 style='layout-grid:18.0pt'>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>Dear Gromacs users,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>I have successfully installed Amber FF in Gromacs according to
the instruction by the Pande Group (<a
href="http://folding.stanford.edu/ffamber/">http://folding.stanford.edu/ffamber/</a>).<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>I ran a demo successfully and enjoyed the speed of Gromacs.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>My questions are:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>[Question 1] The topology file produced by pdb2gmx with Amber
FF (ffamber03, for example) looked different from what we used to obtain with ffG43a1.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>No force constants were assigned in [ bonds ], [ angles ], [
dihedrals ], etc.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>[ atoms ]<br>
; nr type resnr
residue atom cgnr
charge mass typeB
chargeB massB<br>
</span></font><font face=±¼¸²Ã¼><span lang=DE
style='font-family:±¼¸²Ã¼'>1 amber99_25
1 DA5 H5T
1 0.4422 1.008
; qtot 0.4422<br>
2 amber99_43
1 DA5 O5'
2 -0.6318
16 ; qtot -0.1896<br>
</span></font><font face=±¼¸²Ã¼><span lang=EN-US
style='font-family:±¼¸²Ã¼'>3 amber99_11
1 DA5 C5'
3 -0.0069 12.01 ;
qtot -0.1965<br>
</span></font><font face=±¼¸²><span lang=EN-US style='font-family:±¼¸²'>......<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>[ bonds ]<br>
; ai aj
funct c0 c1
c2 c3<br>
1 2 1 <br>
2 3 1 <br>
3 4 1 <br>
</span></font><font face=±¼¸²><span lang=EN-US style='font-family:±¼¸²'>......<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>[ pairs ]<br>
</span></font><font face=±¼¸²Ã¼><span lang=IT style='font-family:±¼¸²Ã¼'>;
ai aj
funct
c0
c1 c2
c3<br>
</span></font><font face=±¼¸²Ã¼><span lang=EN-US
style='font-family:±¼¸²Ã¼'>1 4 1 <br>
1 5 1 <br>
1 6 1 <br>
</span></font><font face=±¼¸²><span lang=EN-US style='font-family:±¼¸²'>......<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>[ angles ]<br>
; ai aj ak
funct
c0
c1
c2 c3<br>
1 2
3 1 <br>
2 3
4 1 <br>
2 3
5 1 <br>
</span></font><font face=±¼¸²><span lang=EN-US style='font-family:±¼¸²'>....<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>[Question 2] In the RTP file of Amber FF, again no force
constants were assigned in [ bonds ], [ dihedrals ], etc., and <u>[ angles ]
was missing</u>.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>Is it what it</span></font><font face=Arial><span lang=EN-US
style='font-family:Arial'>¡¯</span></font><font face=±¼¸²><span lang=EN-US
style='font-family:±¼¸²'>s supposed to be?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>Here is a sample rtp entry of ffamber03.rtp.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=±¼¸²Ã¼><span lang=EN-US style='font-size:
10.0pt;font-family:±¼¸²Ã¼'>[ GLY ] ; HAx atoms assigned new ff03 atom type<br>
</span></font><font face=±¼¸²Ã¼><span lang=DE style='font-family:±¼¸²Ã¼'>[
atoms ]<br>
N amber99_34
-0.374282 1<br>
H amber99_17
0.253981 2<br>
</span></font><font face=±¼¸²Ã¼><span lang=IT style='font-family:
±¼¸²Ã¼'>CA amber99_11 -0.128844 3<br>
HA1 amber99_0
0.088859 4<br>
HA2 amber99_0
0.088859 5<br>
</span></font><font face=±¼¸²Ã¼><span lang=EN-US
style='font-family:±¼¸²Ã¼'>C amber99_2
0.580584 6<br>
O amber99_41
-0.509157 7<br>
[ bonds ]<br>
</span></font><font face=±¼¸²Ã¼><span lang=IT
style='font-family:±¼¸²Ã¼'>N H<br>
N CA<br>
CA HA1<br>
CA HA2<br>
CA C<br>
C O<br>
-C N<br>
[ dihedrals ]<br>
CA C
+N +H backbone_prop_1<br>
O C
+N +H backbone_prop_2<br>
-C N
CA CB backbone_prop_3<br>
-C N
CA C backbone_prop_4<br>
CA C
+N +CA backbone_prop_1<br>
O C
+N +CA backbone_prop_1<br>
-C N
CA HA1 backbone_prop_5<br>
-C N
CA HA2 backbone_prop_5<br>
HA1 CA
C +N backbone_prop_6<br>
HA2 CA
C +N backbone_prop_6<br>
[ impropers ]<br>
-C CA
N H<br>
CA +N
C O<br>
<br>
</span></font><font face=±¼¸²><span lang=EN-US style='font-family:±¼¸²'>Any comments
would be appreciated.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=±¼¸²><span lang=EN-US style='font-size:10.0pt;
font-family:±¼¸²'>Sanghwa Han<o:p></o:p></span></font></p>
</div>
</body>
</html>