Luis Javier Alvarez Noguera
lja at matcuer.unam.mx
Thu Mar 27 23:03:03 CET 2008
We have the cartesian coordinates of a micelle in xyz format and haven't been
able to build up the .top corresponding file with gromacs package program
x2top. There is a confusion on how to feed this program. Is there a document
or an example where we can clarify thigs such as:
1. When building the micelle by hand, what force fields are needed?
2. When is it advaisable to use united atoms such as CH3, CH2, etc. and when
one should use single atoms?
3. How are atoms names related to the force field?
Thanks a lot in advance,
Luis Javier Alvarez
Laboratorio de Simulación
Instituto de Matemáticas, Unidad Cuernavaca
Universidad Nacional Autónoma de México
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