cp2k/gromacs QM/MM calculation in cp2k?
abhi.... at gmail.com
Fri Dec 12 08:33:47 UTC 2014
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
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.
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
> 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,
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