[gmx-users] 答复: simulation with new force field

[Chen Jingzhi]

Thanks. Do you know whether is there any other package that is more appropriate to handle this problem ?

________________________________
发件人: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> 代表 David van der Spoel <spoel at xray.bmc.uu.se>
发送时间: 2016年6月9日 11:27:04
收件人: gmx-users at gromacs.org
主题: Re: [gmx-users] simulation with new force field

On 09/06/16 11:23, Chen Jingzhi wrote:
> Hi GMX user,
>
>
> If I want to do a simulation with a force field that does not exist in gromacs, such as computing electrostatic interaction in Debye-Huckel form and treating hydrophobic interaction with empirical function, is it possible to do with gromacs?
>
>
> BW
>
> Jingzhi
>
I don't want to discourage you from trying, but the main selling points
of gromacs are speed, force field support and analysis tools. By
implementing what you are proposing the first two advantages disappear
and you may be better off using a different code.


--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
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