Re: [gmx-users] Donors and Acceptors - gmx hbond - gromacs.org_gmx-users Digest, Vol 160, Issue 67

.org, gromacs.org_gmx-users@maillist.sys.kth.se > Subject: Re: [gmx-users] Donors and Acceptors - gmx hbond > Message-ID: > <CAMNuMAQ2LLXpSQ1ChMoKiBd-YJP4s+76Dou0Wvn5sLmj_UGJng@ > mail.gmail.com> > Content-Type: text/plain; charset="UTF-8" > > Hi, > >

Re: [gmx-users] Donors and Acceptors - gmx hbond

Hi, I would use the selection groups judiciously, for example have one of them with only donor atoms in it. Mark On Fri, 11 Aug 2017 00:05 Marcelo Depólo wrote: > Hi all! > > > I've been wondering how donors and acceptors are defined in gmx hbond. In > the help

[gmx-users] Donors and Acceptors - gmx hbond

Hi all! I've been wondering how donors and acceptors are defined in gmx hbond. In the help output: "(...) OH and NH groups are regarded as donors, O is an acceptor always, N is an acceptor by default, but this can be switched using -nitacc. Dummy hydrogen atoms are assumed to be connected to