Hi, Chunli
You can only set -rem to 0, so basically we cannot do REMD for string
method right now.
Feng
On Wed, Aug 2, 2017 at 5:49 PM, Chunli Yan <utchunliyan.gmail.com> wrote:
> Hellow,
>
> Could anyone tell me which value of -rem flags I can specify in string
> method with swarms of trajectories below:
>
>
> -O -rem 0 -remlog rem.log -i 00.in -o remd.mdout.00 -c 00.rst -r
> remd.rst.00 -x remd.mdcrd.00 -inf remd.mdinfo.00 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 01.in -o remd.mdout.01 -c 01.rst -r
> remd.rst.01 -x remd.mdcrd.01 -inf remd.mdinfo.01 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 02.in -o remd.mdout.02 -c 02.rst -r
> remd.rst.02 -x remd.mdcrd.02 -inf remd.mdinfo.02 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 03.in -o remd.mdout.03 -c 03.rst -r
> remd.rst.03 -x remd.mdcrd.03 -inf remd.mdinfo.03 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 04.in -o remd.mdout.04 -c 04.rst -r
> remd.rst.04 -x remd.mdcrd.04 -inf remd.mdinfo.04 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 05.in -o remd.mdout.05 -c 05.rst -r
> remd.rst.05 -x remd.mdcrd.05 -inf remd.mdinfo.05 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 06.in -o remd.mdout.06 -c 06.rst -r
> remd.rst.06 -x remd.mdcrd.06 -inf remd.mdinfo.06 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 07.in -o remd.mdout.07 -c 07.rst -r
> remd.rst.07 -x remd.mdcrd.07 -inf remd.mdinfo.07 -p dna.top
>
> -O -rem 0 -remlog rem.log -i 08.in -o remd.mdout.08 -c 08.rst -r
> remd.rst.08 -x remd.mdcrd.08 -inf remd.mdinfo.08 -p dna.top
>
> I checked amber manual:
>
> *-rem <#> *This flag defines the type of replica exchange that will be run
> for 1-D REMD. The allowed values are 1 (T-REMD), 3 (H-REMD), and 4
> (pH-REMD).
>
> Thanks,
>
>
> Best,
>
>
> *Chunli*
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>
--
Feng Pan
Ph.D. Candidate
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Wed Aug 02 2017 - 15:30:03 PDT
