[gmx-users] DNA podophyllotoxin

Hovakim Grabski hovakim_grabski at yahoo.com
Fri Mar 30 18:10:59 CEST 2012

Dear Gromacs users,
I set up a simulation between the  DNA fragment and 6 podophyllotoxin molecules,  the topology files were generated with acpype,  simulation time
was 2.8 nanoseconds, but the results are not what I expected. 4 molecules of PTOX formed an aggregate and then formed hydrogen bonds with the end of the DNA molecule. Could this happen because of the topology file?
Thanks in advance
Hovakim Grabski
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