Using a barostat for vaccum simulations is very peculiar.
Erik
On Feb 19, 2013, at 10:55 AM, Rajalakshmi.C wrote:
hi all,
i am trying to simulate polymer chains in solvent and vacuum media
using 45a3
forcefield. for vacuum simulation i used different md parameters
than that of
solvent med
hi all,
i am trying to simulate polymer chains in solvent and vacuum media using 45a3
forcefield. for vacuum simulation i used different md parameters than that of
solvent media. first i put 100ps NVT and then 100ps NPT. i sucessfully got NVT
done but for NPT i got following error ,
WARNING 1 [fi
2 matches
Mail list logo
