[gmx-users] Distribution of the TFE/Water molecules around a peptide

[Adriana Garro]

Dear users,

My system is a peptide surrounded by TFE and water molecules. Since
bibliography I can expect a preferential aggregation of TFE molecules
around the peptide, after a 20 ns simulation and using VMD this effect is
not obvious, but of course, I should analize more, for example the relative
number of solvent molecules within a cutoff distance around each residue.
Could you please recommend me some Gromacs tool to do that?
Thank in advance.

Adriana


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Dra. Adriana D. Garro
Química Medicinal
Facultad de Química, Bioquímica y Farmacia
Universidad Nacional de San Luis
IMASL-CONICET
San Luis, Argentina

Tel..............:+54 266 4424689  int 6153
e-mail...: adgarro at unsl.edu.ar
e-mail...:  adrianagarrosl at gmail.com


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