Hi Mark,<br> I changed the capitalized words (CUTNB, CTOFNB, CTONNB, EPS, E14FAC, WMIN) to lower case in the file par_all36_carb.prm and now when I executed the command ./<a href="http://convert_charmm_to_gromacs.pl/" target="_blank">convert_charmm_to_gromacs.pl</a> par_all36_carb.prm then I got no error msg. When I created a topology file, I found that the 5th column corresponding to dihedraltype is 9. But I guess it should be either 1 or 3.<br>
I also found that the columns in ffcharmm*.itp are not aligned. Could this be the reason?<br>Thanks<br>Chanchal<br><br><div class="gmail_quote">On Sun, Nov 22, 2009 at 10:12 AM, Chanchal <span dir="ltr"><<a href="mailto:chanchal.kar@gmail.com">chanchal.kar@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 Mark,<br> I need 36 because I am working with carbohydrate (mannose). Here is the link for 36:<br>
<a href="http://mackerell.umaryland.edu/CHARMM_ff_params.html" target="_blank">http://mackerell.umaryland.edu/CHARMM_ff_params.html</a><br>
Plese look at this file: <a href="http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/toppar_carbo_jul_2009.tgz" title="CHARMM_ff_params_files/toppar_carbo_jul_2009.tgz" target="_blank">toppar_carbo_jul_2009.tgz</a><span style="line-height: 14px;"><br>
</span><br>It would be very helpful to me if you can fix the scripts accordingly.<br>Thanks<br><font color="#888888">Chanchal</font><div><div></div><div class="h5"><br><div class="gmail_quote">On Fri, Nov 20, 2009 at 8:20 PM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</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;">Chanchal 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 All,<br>
I want to create ffcharmm*.itp file from par_all36_carb.prm using the script provided by Mark Abraham. While I used execute the command ./<a href="http://convert_charmm_to_gromacs.pl" target="_blank">convert_charmm_to_gromacs.pl</a> <<a href="http://convert_charmm_to_gromacs.pl" target="_blank">http://convert_charmm_to_gromacs.pl</a>> par_all36_carb.prm , I got this message:<br>
Argument "CTOFNB" isn't numeric in multiplication (*) at ./<a href="http://convert_charmm_to_gromacs.pl" target="_blank">convert_charmm_to_gromacs.pl</a> <<a href="http://convert_charmm_to_gromacs.pl" target="_blank">http://convert_charmm_to_gromacs.pl</a>> line 270, <GEN0> line 1382.<br>
Argument "EPS" isn't numeric in multiplication (*) at ./<a href="http://convert_charmm_to_gromacs.pl" target="_blank">convert_charmm_to_gromacs.pl</a> <<a href="http://convert_charmm_to_gromacs.pl" target="_blank">http://convert_charmm_to_gromacs.pl</a>> line 279, <GEN0> line 1382.<br>
</blockquote>
<br>
As Justin said, you're giving inputs for which the script wasn't developed, and the format could easily have changed. If you can tell me why 36 is necessary and 27 insufficient for your needs, and a link to your source for 36, then I'll look at why the 36 file doesn't work.<br>
<font color="#888888">
<br>
Mark</font><div><div></div><div><br>
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