[gmx-users] Vacuum simulation in GMX 5
fileti at gmail.com
Wed May 6 18:54:31 CEST 2015
in the previous gmx versions I could accelerate simulations in vacuum
making the cutting cut-offs zero and pbc = no.
However, now it is no longer current possible with GMX 5 (since pbc = no is
not supported with dd, and the particle decomposition mode is not suported
in GMX 5).
Does anyone have any tips to speed up a calculation in vacuum?
I'm decoupling a small molecule in vacuum (for an free energy calculation)
at a rate of 1ns/h, which seems very slow.
Eudes Eterno Fileti
Instituto de Ciência e Tecnologia da UNIFESP
Rua Talim, 330, São José dos Campos - SP
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