On Wed, Feb 03, 2010, Titus, Jamie (bairdje) wrote:
>
> I am trying to get LES with restraints working (want to use addles
> output with makeDIST_RST) and not having success...
>
> just to verify which addles I am running:
> which addles: /usr/local/amber10/exe/addles
>
> Command: addles<addles.in>addles.out
>
> addles.in:
>
> file rprm name=(model8.prmtop) read
> file wprm name=(lesparm) wovr
> file rcrd name=(model8.crd) read
> file wcrd name=(lescrd) wovr
> action
> spac numc=5 pick #prt 1 157 done
> *EOD
As discussed in section 6.10 of the Users' Manual, you need to add a line
"file wnmr name=(lesnmr) wovr" to your addles input. This is the command
that creates the file needed in the next step by makeDIST_RST.
...hope this helps....dac
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Received on Wed Feb 03 2010 - 15:00:02 PST
