Re: [gmx-users] Charge groups in poly methyl methacrylic acid

Den 2018-06-06 kl. 05:01, skrev Debadutta Prusty: Hi everyone, I am new to gromacs and hence, this question might be naive. How does one go about assigning charge groups while creating new monomer topologies in .rtp files? What I gather from looking at similar posts is that the net charge of a c

Re: [gmx-users] Charge groups in poly methyl methacrylic acid

I would try to double-check with topology generators like http://erg.biophys.msu.ru/tpp/ on a short polymer chain (e.g. three links, termini passivated by H), or do a CHELPG calculation to look at the charge distribution within the central unit (OPLS and AMBER rely on CHELPG charges) to get an

[gmx-users] Charge groups in poly methyl methacrylic acid

Hi everyone, I am new to gromacs and hence, this question might be naive. How does one go about assigning charge groups while creating new monomer topologies in .rtp files? What I gather from looking at similar posts is that the net charge of a charge group should be an integer (zero for a neutral