[gmx-users] Atom type of the carbon atom in S=C- for Gromacsforce filed?
zgliu at iris3.simm.ac.cn
Wed May 25 05:23:01 CEST 2005
I can't find the bond parameter for the double bond "-C=S" in both Gromos87 and Gromos96 force field, maybe this is where the problem lies. Any idea?
======= 2005-05-25 00:38:49 you wrote=======
>On Tue, 2005-05-24 at 23:31 +0800, Zhiguo Liu wrote:
>> Dear gmx-users
>> Dundee generates atom type of "CB" for the carbon atom of such form S=C-N.
>> However, this carbon atom is not located in any aromatic cycle. I doubt the type should be "C" instead of "CB".
>> Any suggestion is welcome.
>CB is old gromos 87 terminology for bare carbon, i.e. carbon without H.
>In gromos96 it is replaced by C.
>> Best regard!
>> Zhiguo Liu
>> zgliu at iris3.simm.ac.cn
>> gmx-users mailing list
>> gmx-users at gromacs.org
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
>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
= = = = = = = = = = = = = = = = = = = =
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡zgliu at iris3.simm.ac.cn
More information about the gromacs.org_gmx-users