Hi all, <br> <br> I am trying implement polarizable model for halides suggested by Roux group. <br>I am not able to equilibrate such system. <br><br>System: Sodium Iodide in water<br>I am using following topology file for iodide.<br>
<br>Anybody has any clue what might be happening?<br><br>Question 2: I am having trouble finding implementation details for thole_polarization.<br>How would that appear in topology file?<br><br>
<br><br>; <br>; Topology file for iodide polarizable<br><br>[ moleculetype ]<br>; molname nrexcl<br>I 1 <br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge<br>1 II 1 SI CI1 1 3.733085<br>
2 IS 1 SI SI 1 -4.733085<br><br><br>[ polarization ]<br>; See notes above. alpha (nm^3)<br>1 2 1 0.007439<br><br><br><br>[ exclusions ]<br>; iatom excluded from interaction with i<br>
1 2 <br>2 1 <br><br>#ifdef POSRES<br>; Restrain the oxygen...<br>[ position_restraints ]<br>
; iatom type fx fy fz<br>1 1 100 100 100<br>#endif<br><br clear="all"><br> <br>Your help will be greatly appreciated<br><br>Thanks<br><div><div>~ Abhijeet <br></div></div><br>