highlight the
problem? In your opinion the clash could be more probably due to solvent
molecules or to my proteins perhaps too near each other?
Thank you very much
Guido
2012/1/11 Mark Abraham mark.abra...@anu.edu.au
On 11/01/2012 8:35 PM, Guido Leoni wrote:
Dear List
I'm newbie to gromacs (sigh
Dear List
I'm newbie to gromacs (sigh). I'm simulating the interaction between two
proteins(chrystallographic structures) following the spider toxin tutorial.
I'm able to correctly minimize ( E1000) and equilibrate (400 ps ) the
system. No error message appears to me and I'm quite sure that my
300
; Pressure coupling is off
Pcoupl = no
Pcoupltype = isotropic
tau_p = 1.0
compressibility = 4.5e-5
--
Guido Leoni
National Research Institute on Food and Nutrition
(I.N.R.A.N.)
via Ardeatina 546
00178 Rome
Italy
tel + 39 06 51 49 41 (operator
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