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sziad54 Offline OP
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Dear Charmm users,

I am looking for a molecular dynamics software that improves well the performance (ns/day) of targeted molecular dynamics (TMD) method on GPU.
I have tested:
- Amber software on which TMD is not supported at all on GPU.
- NAMD software on which the performance is multiplied by 3 on GPU (compared to CPU) but still slow.
So my question is : is the TMD well supported on GPU with CHARMM ?

Thank you for your help.

Sonia

Last edited by sziad54; 11/15/16 08:06 AM.
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rmv Online Content
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I don't believe so, but there may comparable methods which may be supported by either domdec_gpu or OpenMM, the two main GPU codes in CHARMM.


Rick Venable
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sziad54 Offline OP
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Hello,

Thank very much for your response.

So you think that TMD is not supported on GPU with CHARMM, but comparable methods such as Steered molecular dynamics may be supported ?

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rmv Online Content
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A review of domdec.doc and openmm.doc suggests the options are limited to dihedral or distance restraints.


Rick Venable
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sziad54 Offline OP
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Thank you for your reply.


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