[gmx-users] SiO2 simulation again.
David van der Spoel
spoel at xray.bmc.uu.se
Sat May 4 11:45:20 CEST 2002
On Fri, 3 May 2002, Lianqing Zheng wrote:
>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?
This is correct. In the top file you specify
the gro file should have the same order.
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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