Re: [gmx-users] Does GROMACS supports ab initio molecular dynamics simulations?

[Justin Lemkul]

On 10/18/17 8:21 AM, lxj2586 wrote:

Dear GMX Users,
   
  I would like to simulate the interactions between graphene oxide sheets and cations, which needs to consider the electronic behavior. Therefore, I plan to use ab initio MD (AIMD) simulations. Could anyone tell me whether GROMACS can do AIMD?
   


It cannot. There is a QM/MM interface to QM codes, but it is not 
actively maintained and needs some work.


-Justin

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==

Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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[gmx-users] Does GROMACS supports ab initio molecular dynamics simulations?

[lxj2586]

Dear GMX Users,
  
 I would like to simulate the interactions between graphene oxide sheets and 
cations, which needs to consider the electronic behavior. Therefore, I plan to 
use ab initio MD (AIMD) simulations. Could anyone tell me whether GROMACS can 
do AIMD?
  
 Many thanks for your help!
  
 Xujun
  
 --  
   Xujun LIANG, PhD
 School of Environment
Jinan University
Guangzhou 511443
Guangdong Province
P.R. China
 

 Best wishes to you!!
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