<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span>Hi GMX-users,</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span>Klauda et al (</span><cite style="font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; ">J. Phys. Chem. B</cite><span style="font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; ">, </span><span class="citation_year" style="font-weight: bold; font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; ">2012</span><span
style="font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; ">, </span><span class="citation_volume" style="font-style: italic; font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; ">116</span><span style="font-family: 'Trebuchet MS', Arial, Helvetica, sans-serif; font-size: 12px; line-height: 16px; text-align: left; "> (1), pp 203–210</span><span style="font-size: 12pt; ">) recently provided Cholesterol parameters for Charmm FF.</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Does anyone know/have a protocol or script to convert the .str file to a valid .itp file for Charmm within GROMACS?</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">I understand that Dr. Spoel and colleagues (<strong style="color: rgb(85, 85, 85);
font-family: Helvetica, Verdana, Arial, sans-serif; font-size: 13px; line-height: 21px; text-align: left; ">J. Am. Chem. Soc.</strong><span style="color: rgb(85, 85, 85); font-family: Helvetica, Verdana, Arial, sans-serif; font-size: 13px; line-height: 21px; text-align: left; ">, 2012, DOI: 10.1021/ja211929h</span><span style="font-size: 12pt; ">) are providing cholesterol .itp for OPLS-AA. Could that maybe be a different starting point?</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span style="font-size: 12pt; "><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span style="font-size: 12pt; ">Thanks for eventual reply,</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span style="font-size: 12pt; "><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif;
font-size: 12pt; "><span style="font-size: 12pt; ">Ricardo.</span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><span><br></span></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "> </div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><font size="1"><i></i></font><font size="1"><i></i></font><div style="font-size: 14pt; font-family: 'times new roman', 'new york', times, serif; "><style><!--filtered {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}a:link, span.MsoHyperlink {color:blue;text-decoration:underline;}a:visited, span.MsoHyperlinkFollowed
{color:purple;text-decoration:underline;}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><style><!--filtered {font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;}filtered {font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;}p.MsoNormal, li.MsoNormal, div.MsoNormal {margin-top:0cm;margin-right:0cm;margin-bottom:10.0pt;margin-left:0cm;line-height:115%;font-size:11.0pt;font-family:"sans-serif";}.MsoChpDefault {}.MsoPapDefault {margin-bottom:10.0pt;line-height:115%;}filtered {margin:70.85pt 3.0cm 70.85pt 3.0cm;}div.Section1 {}--></style><div class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;"><span style="font-size:8pt;" lang="PT-BR"><br></span></div><div class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;"><span style="font-size:8pt;" lang="PT-BR">---</span></div> <div class="MsoNormal"
style="margin-bottom:0.0001pt;line-height:normal;"><span style="font-size:8pt;" lang="PT-BR"> <font size="1"> </font></span></div><font size="1">Ricardo O. S. Soares , PhD Student.<br>Group of Biological Physics - Department of Physics & Chemistry<br>Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.<br>Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.<br>Phone: +55 16 36024840.</font> <div class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;"><br><a rel="nofollow"><span class="texto"><font size="1">.</font></span></a></div><div class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;"><span style="font-size:8pt;" lang="PT-BR"><a rel="nofollow">.</a></span></div> <div class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;"><span style="font-size:8pt;" lang="PT-BR"> </span></div> <br></div></div></div></body></html>