Hi,<br><br>Here is a paper that may be useful:<br><br><a href="http://jcp.aip.org/resource/1/jcpsa6/v134/i14/p144103_s1">http://jcp.aip.org/resource/1/jcpsa6/v134/i14/p144103_s1</a><br><br><div class="abstitle">
<h1><font size="2">Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions</font><span class="looklikelink authorname aqslistener"></span></h1>
<h1><font size="2"><span class="looklikelink authorname aqslistener">Maria M. Reif</span>
and <span class="looklikelink authorname aqslistener">Philippe H. Hünenberger</span></font></h1>
</div>
<div class="authorList" name="coden=JCPSA6&volume=134&issue=14&pg=144103&seqno=1">
</div>J. Chem. Phys. <strong>134</strong>, 144103 (2011); doi:10.1063/1.3567020 <em></em><br><br>Diana<br><br><div class="gmail_quote">On Mon, May 30, 2011 at 11:58 AM, sulatha M. S <span dir="ltr"><<a href="mailto:mssulatha@gmail.com">mssulatha@gmail.com</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;">Hi,<br><br>I plan to simulate a aqueous surfactant system with Bromide ions using the GROMOS 45a3 force field. As I understand Bromide ion has not been parametrized in GROMOS. I came across a paper by David van der Spoel, on "Encapsulation of Myoglobin in a Cetyl Trimethylammonium Bromide Micelle ..." using GROMOS 43a1 forcefield". Please direct me from where I can get these parameters or how to calculate the LJ parameters for the bromide ion to be used in GROMOS 45a3. <br>
<br><br>Thanks for any help,<br><font color="#888888"><br>Sulatha<br><br>
</font><br>--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a 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 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<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br></blockquote></div><br><br clear="all"><br>-- <br>Diana Lousa<br>PhD student<br>
Protein Modeling Laboratory<br>ITQB/UNL<br>Oeiras, Portugal<br>