Re: [AMBER] How to provide the CPIN input file argument for CpHMD in pmemd.cuda?

From: Cruzeiro,Vinicius Wilian D <>
Date: Tue, 10 Jul 2018 13:38:25 +0000

Hello Bharat,

CpHMD is available in AMBER18. From your message, it is not clear to me what exactly your issue is. Could you please copy here the error message that is being displayed in your mdout file? It would be helpful too if you show us your mdin file and your cpin file.


Vinícius Wilian D Cruzeiro

PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States

Voice: +1(352)846-1633<tel:+1(352)846-1633>

On Jul 10, 2018, at 12:26 AM, Bharat Manna <<>> wrote:

Hello Eric,

Thank you very much for your response. I am using pmemd.cuda from AMBER 18
with CUDA 9.2. I have also tested the same with CUDA 8.0. So, is there no
way to run CpHMD in AMBER 18? Why did they remove such an important
calculation from the latest version? It would be great if you please tell
me the compatible CUDA version for AMBER 14 so that I can try with that too.


Bharat Manna
PhD Scholar
IIT Kharagpur
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Received on Tue Jul 10 2018 - 07:00:02 PDT
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