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On 18/05/2012 2:52 AM, francesco oteri wrote:
<blockquote
cite="mid:CAFQcp-O_KK4K=CHWVM5qR3YcmR2ULWUYvjDsrA87+XzbTYVOTQ@mail.gmail.com"
type="cite">Dear gromacs users,
<div>I am trying to port a set of charm parameter in gromacs. </div>
<div><br>
</div>
<div>I am using the script <a moz-do-not-send="true"
href="http://convert_charmm_to_gromacs.pl">convert_charmm_to_gromacs.pl</a>
contained in the file charmm_to_gromacs.tgz (<a
moz-do-not-send="true"
href="http://www.gromacs.org/@api/deki/files/76/=charmm_to_gromacs.tgz">http://www.gromacs.org/@api/deki/files/76/=charmm_to_gromacs.tgz</a>).</div>
<div><br>
</div>
<div>Regarding dihedrals, the entry regarding the file says that
pdb2gmx cannot</div>
<div><br>
</div>
<div><span
style="color:rgb(79,107,114);font-family:arial,verdana,helvetica;font-size:12px;line-height:17px;background-color:rgb(255,255,255)">"generate
multiple periodic dihedral functions such as CHARMM uses for
some dihedrals - </span></div>
<div><span
style="color:rgb(79,107,114);font-family:arial,verdana,helvetica;font-size:12px;line-height:17px;background-color:rgb(255,255,255)">these
must be converted to Ryckaert-Bellemans functions, i.e.
expressed as a cosine power expansion"</span></div>
<div><br>
</div>
<div>
<div>This assumption is no longer valid, is it?</div>
<div>As far as I know, infact, now gromacs support multiple
periodic function (funtion 9), is it?</div>
<br>
</div>
</blockquote>
<br>
Correct, but with the inclusion of native CHARMM27 in GROMACS, I
have had no reason to upgrade these conversion scripts to support
function type 9.<br>
<br>
Mark<br>
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