Re: [gmx-users] How to merge 2 simulation boxes?
On 26/03/2010 3:49 PM, 程迪 wrote: Hi, everyone I have two simulations which could run well separately. Now I want to place the box of simulation A onto the box of simulation B. What should I do to realise that? I've tried to copy and paste the .gro and .top file together, but there are several mistakes in grompp. I wonder if there are some better method to merge 2 simulation boxes. It's probably simpler to build that composite simulation box from scratch. Use editconf to do the translation/rotation of your solutes, then do the copy-paste on the coordinate file, then generate solvent, then copy-paste the .top together suitably, adjusting molecule counts appropriately. There's no tools to make easy your task as described, because it's not something you'd really want to do often. Mark -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] How to merge 2 simulation boxes?
On Thu, Mar 25, 2010 at 9:49 PM, 程迪 chengdi123...@gmail.com wrote: Hi, everyone I have two simulations which could run well separately. Now I want to place the box of simulation A onto the box of simulation B. What should I do to realise that? I've tried to copy and paste the .gro and .top file together, but there are several mistakes in grompp. I wonder if there are some better method to merge 2 simulation boxes. copying straight forward will not help, you have to move the atoms of one of the box by the box vectors of the other box. Does this make sense ? Di Cheng University of Science and Technology of China Hefei, Anhui Province 230026 P. R. China E-mail: chen...@mail.ustc.edu.cn Tel.: +86-15321055911 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] How to merge 2 simulation boxes?
Hi, everyone I have two simulations which could run well separately. Now I want to place the box of simulation A onto the box of simulation B. What should I do to realise that? I've tried to copy and paste the .gro and .top file together, but there are several mistakes in grompp. I wonder if there are some better method to merge 2 simulation boxes. Di Cheng University of Science and Technology of China Hefei, Anhui Province 230026 P. R. China E-mail: chen...@mail.ustc.edu.cn Tel.: +86-15321055911 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
