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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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Co-solvent MD #1064

Closed H-EKE closed 1 year ago

H-EKE commented 1 year ago

Hi,

Is it possible to run co-solvent MD with HTMD/ACEMD?

giadefa commented 1 year ago

just take the tutorial to run one ligand and run several.

On Thu, 15 Jun 2023 at 00:29, Heke @.***> wrote:

Hi,

Is it possible to run co-solvent MD with HTMD/ACEMD?

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H-EKE commented 1 year ago

Thank you for your fast reply! For the production, how safe is to run this kind of MD with a time-step of 4 fs?

giadefa commented 1 year ago

We only use 4 fs for all our runs

On Thu, 15 Jun 2023 at 15:28, Heke @.***> wrote:

Thank you for your fast reply! For the production, how safe is to run this kind of MD with a time-step of 4 fs?

— Reply to this email directly, view it on GitHub https://github.com/Acellera/htmd/issues/1064#issuecomment-1593065499, or unsubscribe https://github.com/notifications/unsubscribe-auth/AB3KUOXTXQPPAEUQGQCSL3LXLMEXTANCNFSM6AAAAAAZG77RUA . You are receiving this because you commented.Message ID: @.***>

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