[gmx-users] Gromacs simulation with PEG

Justin Lemkul jalemkul at vt.edu
Sun Nov 12 23:56:58 CET 2017

On 11/12/17 5:51 PM, Amali Guruge wrote:
> Dear Gromacs users,
> I tried to simulate a system which contains PEG and water. According to the
> phase diagram of PEG, it should form micells after the simulation. However,
> after the simulation PEG doesn't form micells. What could be the reason for
> this. Can anyone help me.

Any number of things, none of which you've described to us - 
insufficient simulation time, inadequate force field, mismatching 
conditions (i.e. not replicating experiment exactly), etc.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list