[gmx-users] Is there any difference with gromacs and other MD programs?

2018-01-21 Thread 자연과학부
Dear gmx users, I’ve started to run MD simulation of ion aggregation of aqueous solution. (JCP 145, 174501 (2016)) So I followed adding initial molecules(I gained BF4 ion topology from https://atb.uq.edu.au/molecule.py?molid=26889) , em, ensembles and md simulation. Then I calculated RDF but

[gmx-users] How Gromacs H_bond module compute hydrogen bonding correlation function practically and in detail?

2016-03-15 Thread 자연과학부
Dear all gromacs users and developers I make my own code based on definition introduced on paper of Luzar, Chandler and Van der Spoel and compute correlation function so that It can have initial value of 1 and approach to 0 as time goes on. I plot computed correlation function together with

[gmx-users] I have a question about 'How h_bond module in Groamcs compute Hydrogen bond correlation function '

2016-03-11 Thread 자연과학부
Hello, I'm an user of Gromacs who want to calculate hydrogen bond life time in various system. I know that we can use h_bond module with -ac option to get hydrogen bond lifetime between two groups but I want to make sure that how those correlation function comes out. I analyzed trajectroy of