[CPMD-list] QM/MM simulation

[Soohaeng Yoo]

 Dear Wei

 I recommand that you modify the GROMOS to use CPMD.
 The best example code is available from
 http://www.science.uva.nl/~bolhuis/tps.

 You can see how they use CPMD with Path Sampling Method.

 After you understand it, you can make how you use CPMD with GROMOS.

 Simple example code which should be addded in GROMOS to use CPMD
===
     call write_cpmd_input(natoms, xq, yq, zq)
     call system ('cpmd.x exam.inp > exam.out')
     call read_cpmd_output(natoms, xq, yq, zq, vxq, vyq, vzq, potel)
=====
 Because I don't know what you want to do in detail, I will provide my
code simply.
 Here 'call write_cpmd_input' makes the input file for CPMD program.
 After that, 'call system (....)' makes CPMD run using the input file and
waits finishing of the job of CPMD.
 After finishing of CPMD, 'call read_cpmd_output' read the output file
which cotains information of what you want to get.

 GROMOS will do the other parts for you.

 I hope that it help you.

 From Soohaeg Yoo.


On Fri, 11 Apr 2003, wei wrote:

> Dear All:
>
> I want to use cpmd to do some QM/MM simulation. I do have GROMOS by hand. but I couldn't find any detailed instruction in cpmd manual about how to compile the
> cpmd package for doing QM/MM calculation, also, there is no instruction about how to do QM/MM using cpmd. can anybody give me some hint about how to do this?
> thank you very much!!
>
> All the Best
>
> Wei Zhuang
>
>
>