[gmx-developers] aliphatic bare carbon
David van der Spoel
spoel at xray.bmc.uu.se
Tue Sep 23 21:22:44 CEST 2003
On Tue, 2003-09-23 at 16:26, Lakshmi Padmavathi wrote:
> dear gromacs users,
> if a carbon is bare carbon which is not aromatic (aliphatic bare
> carbon), which atom type can i give. there is no atom type regarding
> aliphatic bare carbon. it is very common in many molecules.
> for example if a carbon bonded with four atoms, or three atoms and one double
> could you suggest me which atome type i should include?
you do not specify a force field. For OPLS it is well defined, e.g. the
Ca carbon. In the gromos force field something related to that might be
> thanks in advance
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gmx-developers