[gmx-users] (no subject)

Hello gmx-users, when I try to generate preprocessing binary files (.tpr) using the grompp command the following error message appears: creating statusfile for 1 node... --- Program grompp, VERSION 3.3.2 Source code file: futil.c, line: 34

[gmx-users] TFE in molecular dynamic

How become part TFE molecules in a calculation of molecular dynamics? _ Scarica GRATIS la versione personalizzata MSN di Internet Explorer 7! http://optimizedie7.msn.com/default.aspx?mkt=it-it_

[gmx-users] TFE in molecular dynamic

How become part TFE molecules in a calculation of molecular dynamics? _ Ti piace giocare con le lettere? Prova ABCLive! http://messengergiochi.it.msn.com/___ gmx-users mailing listgmx-u

[gmx-users] help for dynamic in TFE/H2O

I would want to make one dynamic with a peptide in a solvent system TFE/H20 (70/30 %). As I can construct a box in which there is TFE and H20. I can use whichever force field or only GROMOS96 53a6. _ Conosci Doretta? Contattala,

[gmx-users] problem with TFE in GROMOS96 53a6

When I carry out dynamics of a peptide in TFE using the field of force GROMOS96 53a6 I include in the rows .top the rows tfe.itp (rows of topology of the TFE) that I find in the folder share/top, but I have an error message: atom HO not found why?

[gmx-users] help for file .itp

How can I create a file.itp using a file .gro or .pdb? _ Conosci Doretta? Contattala, è ora su Messenger! http://www.doretta82.it/banner/index.html___ gmx-users mailing listgmx-users@gro

[gmx-users] problem with TFE in GROMOS96 53a6

When I carry out dynamics of a peptide in TFE using the field of force GROMOS96 53a6 I include in the file .top the file tfe.itp (fileof topology of the TFE) that I find in the folder share/top, but I have an error message: atom HO not found why? _

[gmx-users] dynamic of a peptide in a mixture TFE/H2O ( 30/70 %)

I'm doing a dynamic of a peptide in a mixture TFE/H2O ( 30/70 %). I'm using this file.mdp : cpp = /lib/cpp define = -DFLEX_SPC -DPOSRES constraints = all-bonds integrator = md tinit = 0.0 dt = 0.002 ; ps ! nsteps = 50 ; total 1000 ps. nstcomm = 1 nstxout = 1000 nstvout = 1000 nstfout = 0 nst

[gmx-users] FW: dynamic of a peptide in a mixture TFE/H2O ( 30/70 %)

I'm doing a dynamic of a peptide in a mixture TFE/H2O ( 30/70 %).I'm using this file.mdp : cpp = /lib/cppdefine = -DFLEX_SPC -DPOSRESconstraints = all-bondsintegrator = mdtinit = 0.0dt = 0.002 ; ps !nsteps = 50 ; total 1000 ps.nstcomm = 1nstxout = 1000nstvout = 1000nstfout = 0nstxtcout =