Dear David I did just as you and Mark Abraham had suggested. I have made the unit cell using another software and I am already to use PBC. However a doubt appeared. As there are 840 atoms in the unit cell (is a fullerene crystal), how can I generate the top file? Must I make an file top with all these atoms and its parameters (of potential and geometric)? Or there is another way to make it, using for example, only a site of the lattice (in this case a C60 fullerene)? Thank you eef
Eudes Fileti wrote:
Hi gmx-users, I need to generate a FCC unit cell (in fact a face centered cubic lattice) in order to produce a nanocristal. I would like to know if is possible to make this using directly GROMACS. In affirmative case, as I can make it? Thanks in advance _______________________________________ Eudes Eterno Fileti Centro de Ciência Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 CEP 09210-170 skype: eefileti _______________________________________________ gmx-users mailing list gmx-users at gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-request at gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
No, you'll have to provide starting coordinates yourself. However once you have a unitcell you can multiply it using genconf. -- 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://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -- _______________________________________ Eudes Eterno Fileti Centro de Ciência Naturais e Humanas Universidade Federal do ABC Rua Santa Adélia, 166 CEP 09210-170 skype: eefileti _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
