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标题: Software recommendation for coarse-grained and multiscale simulation [打印本页]

作者
Author: rpestana94 时间: 2021-1-17 00:53
标题: Software recommendation for coarse-grained and multiscale simulation
I have knowledge using software like gaussian and Amber to do atomistic simulations but right now I'm interested in learning how to do coarse-grained simulation, so I'm here looking for a suggestion of people who work in the field, to know which software I should learn, I have read about lammps but I don't know which other are available for free.

Also, I'm interested to do a multiscale simulation, is quite interesting how is applied to multiple fields, so I'm also looking for recommendations about this, how to proceed, how reliable are the results, any reference is welcome.

Thanks in advance.

作者
Author: sobereva 时间: 2021-1-17 03:43
To conduct coarse-grained simulation, GROMACS is one of the best choices, it is open-source, very flexible, quite efficient, and it has far more users than any other molecular dynamics simulation program

"multiscale simulation" is not a word exactly defined. If you want to run QM/MM dynamics simulation, Amber+Gaussian and NAMD+ORCA are very common combinations for this purpose.

作者
Author: fhh2626 时间: 2021-1-17 10:49
Amber has its built-in CG force field, called SIRAH. See http://www.sirahff.com/ for details.

作者
Author: rpestana94 时间: 2021-1-17 22:55

sobereva 发表于 2021-1-16 14:43
To conduct coarse-grained simulation, GROMACS is one of the best choices, it is open-source, very fl ...

Thanks, I will check and try to learn gromacs

作者
Author: rpestana94 时间: 2021-1-17 22:55

fhh2626 发表于 2021-1-16 21:49
Amber has its built-in CG force field, called SIRAH. See http://www.sirahff.com/ for details.

Thanks I will check it

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