Want to write some for Molecular dynamics, but it is really painful to think about all the details.
Ag
2 楼
copy directly from those famous MD packages ya
【在 s*****l 的大作中提到】 : Want to write some for Molecular dynamics, : but it is really painful to think about all the details.
s*l
3 楼
tell me where I can find them. fortran will be the best
【在 Ag 的大作中提到】 : copy directly from those famous MD packages ya
r*d
4 楼
NAMD claim they have pretty good parrall performance, but their code is so long that I am afraid you will spend more time to read then write your own
【在 Ag 的大作中提到】 : copy directly from those famous MD packages ya
r*d
5 楼
ks.uiuc.edu you can find NAMD, for CHARMm or Amber you need to contact the author
【在 s*****l 的大作中提到】 : tell me where I can find them. fortran will be the best
Ag
6 楼
try google PMEMD, amber's sander is written in f77, hard to read NAMD is written in C++, very complicated coding, which will drive you crazy. PMEMD is f90 version of Amber's sander. According to some benchmarks, it's the fastest. http://amber.scripps.edu/pmemd-get.html
【在 s*****l 的大作中提到】 : tell me where I can find them. fortran will be the best
【在 Ag 的大作中提到】 : try google PMEMD, : amber's sander is written in f77, hard to read : NAMD is written in C++, very complicated coding, which will drive you crazy. : PMEMD is f90 version of Amber's sander. According to some benchmarks, it's : the fastest. http://amber.scripps.edu/pmemd-get.html