Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

On 6/1/17 11:02 AM, Erik Marklund wrote: Hi Mark, Exactly. But we want to phrase it such that it is legible in the legend if the file is plotted. I think we should adjust the help description in a manner like I suggested before (or more verbose if needed) and perhaps change the legend to

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Hi Mark, Exactly. But we want to phrase it such that it is legible in the legend if the file is plotted. Erik On 1 Jun 2017, at 16:51, Mark Abraham > wrote: Hi, "Pairs within 0.35" has misled David, Justin and I, and doubtless

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Yes. The sets have no overlap. But for some reason putting that in a short description seems difficult :-) > On 1 Jun 2017, at 15:31, Mark Abraham wrote: > > Hi, > > I still don't understand your description. Is the third column *additional* > pairs within 0.35 that

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Hi, I still don't understand your description. Is the third column *additional* pairs within 0.35 that do not satisfy the angle criterion? Mark On Sat, May 27, 2017 at 4:36 PM Erik Marklund wrote: > > > On 26 May 2017, at 22:12, David van der Spoel

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

On 5/27/17 2:44 PM, Erik Marklund wrote: Hi Mark, Thinking out loud: “Non-Hbonding pairs within 3.5 Å”. I think it should be more explicit, and exactly what we always tell people: -num: number of hydrogen bonds as a function of time. The second column contains the number of atom pairs

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Hi Mark, Thinking out loud: “Non-Hbonding pairs within 3.5 Å”. Kind regards, Erik > On 27 May 2017, at 17:56, Mark Abraham wrote: > > Hi, > > So what should we document in the help text as the meaning, so we don't > keep having emails about this? > > Mark > > On

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Hi, So what should we document in the help text as the meaning, so we don't keep having emails about this? Mark On Sat, May 27, 2017 at 4:36 PM Erik Marklund wrote: > > > On 26 May 2017, at 22:12, David van der Spoel

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

On 26 May 2017, at 22:12, David van der Spoel > wrote: On 26/05/17 22:05, Erik Marklund wrote: “Pairs within 0.35 nm”. They also don’t fulfil the angle criterion, which is why they are sometimes fewer than the hbonds. Therefore I would assume

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

On 26/05/17 22:05, Erik Marklund wrote: “Pairs within 0.35 nm”. They also don’t fulfil the angle criterion, which is why they are sometimes fewer than the hbonds. Therefore I would assume they are more instead. Kind regards, Erik On 26 May 2017, at 19:38, Adarsh V. K.

Re: [gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

“Pairs within 0.35 nm”. They also don’t fulfil the angle criterion, which is why they are sometimes fewer than the hbonds. Kind regards, Erik > On 26 May 2017, at 19:38, Adarsh V. K. wrote: > > Dear all, > > The 'gmx hbond' command returns a *.xvg file... viz. "

[gmx-users] Third column of the " hbnum.xvg " file?...What is it meant for ?

Dear all, The 'gmx hbond' command returns a *.xvg file... viz. " hbnum.xvg " I would like to edit the file before viewing in 'Xmgrace' I opened the hbnum.xvg using 'gedit'. It shows following details (see below) Can you please tell me what is there in the third column of the file?