Hi Gromacs Friends,<br><br>I plan to simulate protein In Trifluoro Ethanol solvent <br>using G96 53a6 FF<br><br>Please help to define parameters in md.mdp <br><br>For water I am using following mdp file ....<br><br>lincs_order = 4 ; also related to accuracy<br>
; Neighborsearching<br>ns_type = grid ; search neighboring grid cells<br>nstlist = 5 ; 10 fs<br>rlist = 0.9 ; short-range neighborlist cutoff (in nm)<br>rcoulomb = 0.9 ; short-range electrostatic cutoff (in nm)<br>
vdw-type = Cut-off<br>rvdw = 1.4 ; short-range van der Waals cutoff (in nm)<br>; Electrostatics<br>coulombtype = PME <br><br><br><br>For TFE and water mix of different conc , What should be the mdp file parameter ???<br>
<br>I am using following ones..<br><br>Twin range cutt-off for nnonbonded interactions..<br>Short range cut-off 0.8 and long range 1.4 for both <br>coulombic and lennard-jones <br>Short range updates for every 5 step togather with pair <br>
list..<br><br><br>Please give me valuable suggestion ..<br><br>Thank you in advance ..<br><br>With Best Wishes,<br>Rama David <br><br><br><br><br>