Re: [gmx-users] problems about number of frames in the edr file

On 23/07/11, Zhuyi Xue wrote: > > Sorry, maybe I was not clear. Even before I do any eneconv on the edr file I > mentioned, I could still only extract data of 4 frames though it seems there > are around 2000 frames in it. > > Why is this happening? We don't know, because we don't know

[gmx-users] shift functions in gromacs

Hello everyone, I'd like to ask for some clarification of actual form of shift fuctions used in gromacs. Due to gromacs tutorial 4.5.4 (section 4.1.5) and equations 4.23, 4.26-4.31 shift fuction seems to depend only on 2 user-defined conctants - r1 and rc which seems to be rvdw_switch and rvdw res

[gmx-users] Graphene growth simulation in gromacs

Hello gromacs users, I am trying to do a MD simulation of graphene growth using Gromacs. However I don't know where to begin? Which potential should I use? So far I was only involved in CNT simulations in gromacs, and I am confused about this growth. Any help would be very usefull Thanks.. -- g