[gmx-users] high repulsion in packed system

Moeed lecielll at googlemail.com
Mon Jul 12 03:16:02 CEST 2010

Dear Dr Chaban,

Thanks for your reply. If I do NPT to compress the box to the initial size
(small) EM works perfectly ?

I dont exactly realize the justification behind what you said. You mean I
have to change the pressure in mdp file which gives the box size I want?

Later, I need to perform actual NPT and NVT simulations with this packed
system. Can I not do NVT with this density?


In "PE60-3.75nm3.gro" enlarge the box size. Then use NPT simulation to
compress the MD box.
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