subject:"\[gmx\-users\] how to add an element in Gromacs"

Re: [gmx-users] how to add an element in Gromacs

2006-06-22 Thread Mark Abraham

Yongqiang Wang wrote: Dear guys, I am a new user of Gromacs. I am trying to do simulations of an organic molecular (say CH3CH2SH) absorption on the Gold Au111 surface. There is no data about gold information so I must add atomtype Au and add some relative force fields ( Au-Au, Au-S, Au

[gmx-users] how to add an element in Gromacs

2006-06-22 Thread Yongqiang Wang

Dear guys, I am a new user of Gromacs. I am trying to do simulations of an organic molecular (say CH3CH2SH) absorption on the Gold Au111 surface. There is no data about gold information so I must add atomtype Au and add some relative force fields ( Au-Au, Au-S, Au-S-C, Au-S-C-C). Ho