AMBER Archive (2009)

Subject: RE: [AMBER] Is the result of sander same as that of pmemd?

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• Reply: Ross Walker: "RE: [AMBER] Is the result of sander same as that of pmemd?"
• Reply: Catein Catherine: "[AMBER] Are ntrp=1000, ntwx=1000, ntwr=500 reasonable for long MD simulations?"
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Dear all,

What is the topical values of ntrp ntwx and ntwr for long MD, as the mdcrd files and rstrt will be getting very large the cannot be handle easily? Could you mind to give me some suggestions?

I noted ntrp=100, ntwx=100 and ntwr=1000 was used in the tutorials. Can we increased them further for 3 ns simulations?

Best regards,

cat

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• Previous message: KIRTANA S: "[AMBER] Re: Residues"
• In reply to: Robert Duke: "Re: [AMBER] Is the result of sander same as that of pmemd?"
• Next in thread: Ross Walker: "RE: [AMBER] Is the result of sander same as that of pmemd?"
• Reply: Ross Walker: "RE: [AMBER] Is the result of sander same as that of pmemd?"
• Reply: Catein Catherine: "[AMBER] Are ntrp=1000, ntwx=1000, ntwr=500 reasonable for long MD simulations?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]