[gmx-users] GROMACS/CPMD QMMM do not occur the process of the hydrogen abstraction reaction (limingru)

Groenhof, Gerrit ggroenh at gwdg.de
Tue Sep 25 13:44:38 CEST 2018


For such specific questions, it will be better to directly contact the authors of that study. Since the paper is not too long ago yet, they might share their input files with you.

Good luck,


Dear all,       I'm doing the QMMM simulation about OH radicals interacting with DNA's base (Guanine) by using GMX-CPMD package. Based on the paper "Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine Damage by Free Hydroxyl Radicals in Solution (web site: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3356683/)", there is no the process of the hydrogen abstraction reaction in my simulation. Please see the related content of the CPMD_inp.tmpl. I tried to modify my parameter file for a long time, but this reaction is not alway occured. So I wish get some relevant researchers' advices. Thanks in advance.


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