[gmx-users] A promblem when use the x2top

[David van der Spoel]

On Sun, 8 Aug 2004, Hanming wrote:

>Dear All, 
>
>I have a very big polymer molecule and try to use x2top to generate a .top
>file. After I relax the molecule and minimized it by other MD and MM
>software , get a .pdb file to do as the input for the x2top. But an error
>always come out like this
>"Fatal error: No forcefield type for atom C6 (1346) with 2 bonds" 
>
>I tried small molecules they are all Ok. But when meet the big one ,error
>always come out. Can I get some suggestion from you about this problem? 
copy the file ffgmx.n2t to your directory and edit it to your needs. See 
if there is a carbon type with  two bonds to appropriate atom types, 
otherwise add it.

-- 
David.
________________________________________________________________________
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
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