[gmx-users] SiO2 simulation again.

[Lianqing Zheng]

Hi, David:

I did get that error when I didn't use directives [moleculetype] nor
[atoms]. But with current .top file, I could get a .tpr.

What do you mean by "sort"? Where should I sort atoms in top file? At
[molecules]? And in gro file, should I make it such that the first 1024
atoms are O and rest of them SI?

Thanks.

Lianqing

>You probably got an error message from grompp saying:
>atomnames in topology do not match coordinate file.
>
>You should sort the atoms in the coordinate file the same was as in the
>topology file. 
>
>
>Groeten, David.
>________________________________________________________________________
>Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
>Husargatan 3, Box 576,  	75123 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
>spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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