[gmx-users] ionic liquid
Jones de Andrade
johannesrs at gmail.com
Tue Nov 11 22:04:41 CET 2008
Sorry for the late replay, but I was travelling. What kind of ionic liquids
are you interested in? If they are the dialkyl-immidazolium ones, I'm doing
simulations on these systems for quite some time now (please look at these
references: Journal of Physical Chemistry B, v. 112, p. 8966-8974, 2008;
Journal Of Physical Chemistry B, Washington, v. 106, n. 14, p. 3546-3548,
2002; Journal Of Physical Chemistry B, Washington, v. 106, n. 51, p.
13344-13351, 2002), and already have a few of them on gromacs topology files
ready (Unfortunatelly, not many due to recent problems in the computer...).
What sort of data are you interested in?
On Sun, Nov 2, 2008 at 11:17 PM, naimah haron naimah
<cimot_ima98 at yahoo.com>wrote:
> how to do molecular dynamics for ionic liquids by using GROMACS. Can u
> tell me the correct method to do molecular dynamics and which topologies are
> suitable for use with NMR-type calculations or all-atom force fields.
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