[gmx-users] Why charge parameter of cations like Cu2+, Zn2+ in GROMOS 54a7 force field in GROMACS equals to zero?

Chenlin Lu lucl13 at 163.com
Mon Dec 17 08:17:51 CET 2018

Hi all,
I am trying to modify the original GROMOS 54a7 force field files implemented in GROMACS to add parameters of some new cations. But when I checked the ffnonbonded.itp, I found that the charge parameter of CU2+, Zn2+ equals to zero. Why? What does it mean? How GROMOS 54a7 force field calculate the electrostatic interaction? If I want to add some new ions, what should I do?
Thans in advance,


Chenlin Lu

Department of Chemical Engineering, 

Tsinghua University, Beijing, 100084

Tel: 86-13120180517

Email: lucl17 at mails.tsinghua.edu.cn

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