cp2k/gromacs QM/MM calculation in cp2k?

Abhi abhi.... at gmail.com
Fri Dec 12 08:33:47 UTC 2014

Hii Alex, 
  Thanks for your reply and sorry for the confusion.  Actually, I have done 
a force field simulation for my system using Gromacs and now I want to 
continue it with the QM/MM simulation using cp2k code. 
 I am wondering if I can perform the QM/MM simulations in cp2k using 
gromacs/cp2k interface where the MM part of the system is treated using 
gromacs forcefield.
  And if this is not the case, how can I proceed further with my 
calculation. Is there any script available to convert the Gromacs topology 
file to GROMOS/AMBER topology? 

Thanks in advance.

regards, Abhi

On Friday, 12 December 2014 03:19:12 UTC+1, Alex wrote:
> Hi Abhi,
> What exactly do you mean by this? Gromacs is a separate simulator with its 
> own forcefields and setup. Do you mean using a Gromacs forcefield within 
> CP2K?
> Alex
> On Thursday, December 11, 2014 6:32:59 AM UTC-7, Abhi wrote:
>> Dear cp2k users, 
>> Is it possible to perform a cp2k/gromacs QM/MM calculation in cp2k? 
>> thank you in advance. 
>> with regards,
>> Abhi
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