[AMBER] Regarding targeted md

From: Pranabesh Mandal (PhD, Bioinformatics August-2019) <pranabesh.cusb.ac.in>
Date: Tue, 25 Jan 2022 10:00:36 +0530

Dear members,
I am trying to perform a targeted molecular dynamics simulation but my
initial structure is not converging with the final structure.
*.mdin file:*


    ! Temperature control



    ! Potential energy control


    ! MD settings


    ! SHAKE


    ! Control how often information is printed


    ! Wrap coordinates when printing them to the same unit cell


    ! Constant pressure control.


    ! Constant surface tension (needed for semi-isotropic scaling).
    ! for this feature. csurften must be nonzero if ntp=3 above


    ! Set water atom/residue names for SETTLE recognition









I appreciate all help and look forward to any responses from you.

Thank you
Pranabesh Mandal
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Received on Mon Jan 24 2022 - 21:00:02 PST
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