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who has paralle code for MD

who has paralle code for MD# Computation - 科学计算

s*l2004-03-21 08:03

1 楼

Want to write some for Molecular dynamics,
but it is really painful to think about all the details.

Ag2004-03-21 08:03

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*l2004-03-21 08:03

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*d2004-03-21 08:03

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*d2004-03-21 08:03

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

Ag2004-03-21 08:03

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

Ag2004-03-21 08:03

7 楼

http://amber.scripps.edu/pmemd-get.html
u can download directly from here

【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