QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on January 23, 2014, 13:42

Title: GNR and methotrexate-reg
Post by: GJK on January 23, 2014, 13:42

Hi,

When i tried to form a device using the optimized drug methotrexate with GNR I am getting new bonds being formed.Try to help in resoving this issue.

But when I tried using adenine alone with GNR as test trial (available on ATK database) the device structure structure was fine.

I optimized the drug according to the your advice.

One more doubt should we check for the complete interaction between two different structure(mean vanderwaals interaction) in one direction or rotate the simulation box and check for the interaction in all directions?

thanks in advance.