From: Abhishek TYAGI (atyagiaa_at_connect.ust.hk)
Date: Wed Apr 01 2015 - 10:28:12 CDT
Dear Experts,
For a trial I performed a simulation, initially the time step 1 assigned in configuration file, with rigidbond all, further, after 50 ns I changed tilmestep to 1.5, some questions related to this:
1. The change in the tilmestep leads to change in structural orientation, understood as integration time step is bound by the fastest bond vibration
2. Is this changing in time step is correct or wrong in the middle of simulations, I changed to check the system behaviour, as in curiosity, i observed that the receptor-ligand interaction increased.
3. If change in time step provides relevant results, is it possible to use these changes in result output for further analysis.
Therefore, my observation for this work is this, initially at time step 1 less receptor-ligand interaction, but after increasing time step to 1.5 lead to change interaction orientations. This approach is correct or wrong, if wrong, how to make it correct? Can we increase time step after some nano seconds?
I tried to search the mailing list, but not able to find something relevant--_000_142790209185624274connectusthk_--
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