Re: [gmx-users] CHARMM36 force field available for GROMACS

Dear Justin, Thanks for you information. I have a small query on the residue name in the "charmm36.ff" folder. Is there any document illustrating for the corresponding full name of residues in the ".rtp" file. As you have illustrated in the file "forcefield.doc", the parameters for some carbohydra

Re: [gmx-users] the "-dist" flag of g_hbond tool

; file. Is it still under development? 2013/5/24 Erik Marklund > Hm. That is peculiar. The source code has the answer of course. I can have > a look next week to see why that is. > > Erik > > On 24 May 2013, at 14:11, CHEN Pan wrote: > > > Hi, > > > > I have 51

Re: [gmx-users] the "-dist" flag of g_hbond tool

the summation of population is 200. 2013/5/24 Erik Marklund > Hi, > > See below > > On 24 May 2013, at 11:45, CHEN Pan wrote: > > > Dear Gromacs users, > > > > I am confused about the g_hbond tools. > > > > 1) When I use "-dist" to ge

[gmx-users] the "-dist" flag of g_hbond tool

Dear Gromacs users, I am confused about the g_hbond tools. 1) When I use "-dist" to get the distribution of hydrogen bonding distance, I found that the summation of the population is always 200 (the y-column below). I am not sure if it's was done with normalization or not, if yes, the summation s

Re: [gmx-users] g_hbond

Hi Maggin, The middle column is the total number of hydrogen bonds in your system under the definition of the hydrogen bonds criteria you have defined (here you used the default value). The third column is the number of acceptor-donor paris in the system. The first column is the simulation time, yo