[gmx-developers] Regarding Calculation Charge

[MOHD HOMAIDUR RAHMAN]

Dear All

I have four Ionic Liquid (IL) cation and anion. Each cation and anion make
ILs pairs that have same cation with different anion and again same anion
with different cation.
Its means my combination is like that, for same cation

Cation  +  Anion
   A               B
   A               C
   A               D
   A               E

Again for same anion

Cation  +  Anion
   A                 B
   A1               B
   A2               B
   A3               B

>From this combination I have total sixteen pairs of cation and anion. In
practice I am following this protocol for calculation of charge for these
Ionic Liquid (ILs) pairs.

Separately each pair of Ionic liquid are optimized and charge
is calculating using gaussian one by one. Here I have confusion that can I
used one cation charge with all different anion charge and in the same way
one anion charge with different cation charge. This calculated charge I am
using with OPLS force field.

Please suggest me
1 Can I used the single calculated charge for cation with all different
anion and vice-versa.
2 What are those important point I have to consider during the charge
calculation.

My choice of IL are ammonium, imadizolium based.

Thank you in advance for your guidance.

Regards
Rahman

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*Md Homaidur Rahman*
PhD Research Scholar
Computational Biophysics Lab.
Department of Biotechnology
Indian Institute of Technology-Madras
Chennai-600 036
*Mobile No = +91- 7845991785*
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