Re: [gmx-users] GAP parameter

Dear Mark, Thank you and sorry. From parameters of oplsaa and quantum calculations, I have been building all force field parameters for GAP. Cheers On Fri, 17 Aug 2007, Mark Abraham wrote: > Osmair Vital de Oliveira wrote: > > Dear Mark, > > > > Thank you for the helpf

Re: [gmx-users] GAP parameter

Dear Mark, Thank you for the helpful!!. For instance, I have been working with molecular dynamics simulation using gromacs for five years... Therefore, my ask is an thoughtful question. Contrary with your answer.. Have a nice day. On Fri, 17 Aug 2007, Mark Abraham wrote: > Osmair Vital

[gmx-users] GAP parameter

Hi, Somebody has force field parameters of the D-glyceraldehyde-3-phosphate (GAP). Thanks Osmair Brazil _ - Osmair Vital de Oliveira

Re: [gmx-users] g_rdf dual core

Hi Mark, I am using GNU/Linux and when I run g_rdf appear this menssage: 'Reading frame 0 time0.000' And nothing occur for long time... Osmair > Osmair Vital de Oliveira wrote: > > Hi, > > > > I am using gromacs 3.3.1 in a AMD atlhon dual-core comput

[gmx-users] g_rdf dual core

_ - Osmair Vital de Oliveira Doutorando Laboratorio de Quimica Teorica | Laboratory of Theoretical Chemistry Departamento de Quimica| Departament of Chemistry Universidade Federal de Sao Carlos Sao Carlos - SP - Brazil

Re: [gmx-users] Regarding Na ions

You can build a file, e.g. sodium.itp: [ moleculetype ] ; Namenrexcl sodium1 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 opls_405 1 Na Na 1 1 35.453 ; qtot 1 2 opls