[gmx-users] diferent version of gcc

Hello gmx users I have a question related to gromacs compilationin the same machine, are there any difference in the result of MD when I compile the same version of gromacs but with diferent version of gcc?also, gcc 4.1.x still broken?I use Debian 5 and Debian 6 on amd phenom II quad core. Tha

[gmx-users] time of dynamic

Hello gmx-users I have 2 dynamic, one is the continuation of the other. The problem is that both start at time 0.Is there any way to change the dynamic time in order to concatenate both? Thanks in advance. Víctor E. Bahamonde Padilla Laboratorio de Fisicoquímica Molecular Departamento de Química

[gmx-users] umbrella sampling with position restraint

Hi gmx users I am using umbrella sampling method for calculate the PMF for one molecule in a bilayer system made of SDS and decanol. when the molecule is in the middle of the bilayer, generate a hole and the bilayer system is lost. I am thinking use position restraint for one of the atoms i

RE: [gmx-users] redundancies in the .itp file

; > On 2010-06-16 00.50, Víctor Bahamonde wrote: > > Dear users > > > > > > I have created a .itp file with the program TopolGen, published in the > > website of GROMACS. to review the angles, I see that there are > > redundancies. This will affect the results

[gmx-users] redundancies in the .itp file

Dear users I have created a .itp file with the program TopolGen, published in the website of GROMACS. to review the angles, I see that there are redundancies. This will affect the results of molecular dynamics calculation?. What should I do with them? (delete?) Thanks in advance!