AMBER Archive (2009)

Subject: [AMBER] Are ntrp=1000, ntwx=1000, ntwr=500 reasonable for long MD simulations?

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Mon Jun 15 2009 - 05:04:53 CDT

> 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 to ntrp=1000, ntwx=1000, ntwr=500 for 3 ns simulations?
>
>
>
> Best regards,
>
> cat
>
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