Waipot Ngamsaad wrote:
Hello Guys,
I am a newbie for GROMACS and MD also. I apologize if this is a stupid
question :).
Supposed I have a .gro file of 38 molecules of A which are already in
equilibrated conformations. Now I want to transform 15 molecules of A
into B therefore I will have the binary mixture of A/B with 13:15 molar
ratio in the final structure. How can I do this? Any suggestions will be
appreciated.
Depending on how different A and B are, you may be able to complete this task
with a text editor.
If they are very different, I don't know if there is an easy solution apart from
rebuilding the system. You could, for example, have a system with 13 A and
insert 15 B using genbox -cp a.gro -ci b.gro -nmol 15
-Justin
Have a great day
Waipot
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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