Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Justin A. Lemkul
Steven Neumann wrote: On Tue, Sep 6, 2011 at 3:09 PM, Justin A. Lemkul > wrote: Steven Neumann wrote: On Tue, Sep 6, 2011 at 2:50 PM, Mark Abraham mailto:mark.abra...@anu.edu.au>

Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Steven Neumann
On Tue, Sep 6, 2011 at 3:09 PM, Justin A. Lemkul wrote: > > > Steven Neumann wrote: > > >> >> On Tue, Sep 6, 2011 at 2:50 PM, Mark Abraham > mark.abra...@anu.edu.**au >> wrote: >> >>On 6/09/2011 11:37 PM, Steven Neumann wrote: >> >>Dear Gromacs Users, >>I am calculating hbonds

Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Justin A. Lemkul
Steven Neumann wrote: On Tue, Sep 6, 2011 at 2:50 PM, Mark Abraham > wrote: On 6/09/2011 11:37 PM, Steven Neumann wrote: Dear Gromacs Users, I am calculating hbonds between my 10 ligands and each residue... How does Gromacs calcul

Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Steven Neumann
On Tue, Sep 6, 2011 at 2:50 PM, Mark Abraham wrote: > On 6/09/2011 11:37 PM, Steven Neumann wrote: > >> Dear Gromacs Users, >> I am calculating hbonds between my 10 ligands and each residue... How does >> Gromacs calculate average number of hbonds per timeframe? >> Example: >> for Glycine: >> Av.

Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Mark Abraham
On 6/09/2011 11:37 PM, Steven Neumann wrote: Dear Gromacs Users, I am calculating hbonds between my 10 ligands and each residue... How does Gromacs calculate average number of hbonds per timeframe? Example: for Glycine: Av. num of hbonds/timeframe 0.96 To check whether that is correct I added a

Re: [gmx-users] Average no of hbonds

2011-09-06 Thread Justin A. Lemkul
Steven Neumann wrote: Dear Gromacs Users, I am calculating hbonds between my 10 ligands and each residue... How does Gromacs calculate average number of hbonds per timeframe? Example: for Glycine: Av. num of hbonds/timeframe 0.96 To check whether that is correct I added all hbonds form