particles pair interaction potential# Computation - 科学计算
d*g
1 楼
用word 2003 打开多个文件，可以在它的菜单 window 下面切换不同的文档
我的问题是：如何用键盘命令切换？
就象 UltraEdit 中按 Ctrl+Tab 一样
我的问题是：如何用键盘命令切换？
就象 UltraEdit 中按 Ctrl+Tab 一样
w*g
2 楼
If I have a list of potential energies of a pair particles
r1 E1
r2 E2
r3 E3
how can I obtain the interaction for the particle pairs in all the space ?
sometime this is refered to as a look-up table in MD simulations.
Any body know somebody do this calculations and programs before ??
Many thanks.
r1 E1
r2 E2
r3 E3
how can I obtain the interaction for the particle pairs in all the space ?
sometime this is refered to as a look-up table in MD simulations.
Any body know somebody do this calculations and programs before ??
Many thanks.
l*y
3 楼
Read any text book for MD.
Like "Computer simulation of liquids".
I guess you're talking about how to fit a potential.
If you know the physical meaning, use some analytical
potential for fitting. For example LJ potential.
If you have no idear about the analytical form, you
can try Sum(An/r^n) if the potential has the boundary
condition U->Inf as r->0 and U->0 as r->Inf.
If neither of above method is good, just use the
tabulated potential as it is. In this case maybe you
need to do interpolation
【在 w****g 的大作中提到】
: If I have a list of potential energies of a pair particles
: r1 E1
: r2 E2
: r3 E3
: how can I obtain the interaction for the particle pairs in all the space ?
: sometime this is refered to as a look-up table in MD simulations.
: Any body know somebody do this calculations and programs before ??
: Many thanks.
Like "Computer simulation of liquids".
I guess you're talking about how to fit a potential.
If you know the physical meaning, use some analytical
potential for fitting. For example LJ potential.
If you have no idear about the analytical form, you
can try Sum(An/r^n) if the potential has the boundary
condition U->Inf as r->0 and U->0 as r->Inf.
If neither of above method is good, just use the
tabulated potential as it is. In this case maybe you
need to do interpolation
【在 w****g 的大作中提到】
: If I have a list of potential energies of a pair particles
: r1 E1
: r2 E2
: r3 E3
: how can I obtain the interaction for the particle pairs in all the space ?
: sometime this is refered to as a look-up table in MD simulations.
: Any body know somebody do this calculations and programs before ??
: Many thanks.
w*g
4 楼
Thanks. In my case it would be a tabulated potential as it is.Do you know
any free code can do such work ? I remember somebody claimed that this will
be faster than the normal function calls. Please let me know if you know
somebody did such work and have such programs
thanks
【在 l*******y 的大作中提到】
: Read any text book for MD.
: Like "Computer simulation of liquids".
: I guess you're talking about how to fit a potential.
: If you know the physical meaning, use some analytical
: potential for fitting. For example LJ potential.
: If you have no idear about the analytical form, you
: can try Sum(An/r^n) if the potential has the boundary
: condition U->Inf as r->0 and U->0 as r->Inf.
: If neither of above method is good, just use the
: tabulated potential as it is. In this case maybe you
any free code can do such work ? I remember somebody claimed that this will
be faster than the normal function calls. Please let me know if you know
somebody did such work and have such programs
thanks
【在 l*******y 的大作中提到】
: Read any text book for MD.
: Like "Computer simulation of liquids".
: I guess you're talking about how to fit a potential.
: If you know the physical meaning, use some analytical
: potential for fitting. For example LJ potential.
: If you have no idear about the analytical form, you
: can try Sum(An/r^n) if the potential has the boundary
: condition U->Inf as r->0 and U->0 as r->Inf.
: If neither of above method is good, just use the
: tabulated potential as it is. In this case maybe you
l*y
5 楼
You can use GSL, to fit your data in a cubic spline form. The algorithm
is also in the book "the numerical recipes". I think many MD code support
tabulated potentials, like DL_POLY, GROMACS etc.
will
【在 w****g 的大作中提到】
: Thanks. In my case it would be a tabulated potential as it is.Do you know
: any free code can do such work ? I remember somebody claimed that this will
: be faster than the normal function calls. Please let me know if you know
: somebody did such work and have such programs
: thanks
is also in the book "the numerical recipes". I think many MD code support
tabulated potentials, like DL_POLY, GROMACS etc.
will
【在 w****g 的大作中提到】
: Thanks. In my case it would be a tabulated potential as it is.Do you know
: any free code can do such work ? I remember somebody claimed that this will
: be faster than the normal function calls. Please let me know if you know
: somebody did such work and have such programs
: thanks
相关阅读
这里有做optimization的么？请教个问题。如何合并两个数据文件 (转载)申请访问学者诚求审稿机会Reviewing Opportunities in big data, cloud computing and mu (转载)CCF Lead Web Developer openingbig data是下一个大坑吗有人能帮忙解矩阵方程吗？非线性的 (转载)CS还会一直火下去吗？超弱GPA申请CS的硕士/博士有希望吗?求选校建议电子科技大学模式识别与机器智能实验室(PRMI) 2013 年 第 2 轮 招聘计划PHP Web Developer Co-op OpportunityＭＯＢＩＬＥ ＡＰＰＳ ＤＥＶＥＬＯＰＥＲ 方向好不好.人工智能，机器人审稿机会， 一周内有效哪个cluster性能更好？第三届电子科技大学国际青年学者论坛那个CS的certificate有用？好找工作统计还是计算机？？？？加州招cloud方面人才，高薪！高薪！big java early object 答案