[gmx-users] (no subject)
ramadavidgroup at gmail.com
Wed May 16 14:49:59 CEST 2012
Hi Gromacs Friends,
I plan to simulate protein In Trifluoro Ethanol solvent
using G96 53a6 FF
Please help to define parameters in md.mdp
For water I am using following mdp file ....
lincs_order = 4 ; also related to accuracy
ns_type = grid ; search neighboring grid cells
nstlist = 5 ; 10 fs
rlist = 0.9 ; short-range neighborlist cutoff (in nm)
rcoulomb = 0.9 ; short-range electrostatic cutoff (in nm)
vdw-type = Cut-off
rvdw = 1.4 ; short-range van der Waals cutoff (in nm)
coulombtype = PME
For TFE and water mix of different conc , What should be the mdp file
I am using following ones..
Twin range cutt-off for nnonbonded interactions..
Short range cut-off 0.8 and long range 1.4 for both
coulombic and lennard-jones
Short range updates for every 5 step togather with pair
Please give me valuable suggestion ..
Thank you in advance ..
With Best Wishes,
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