On Wed, Feb 26, 2014, Rasha Alqus wrote:
>
> I want to perform PMF calculation for my system using distance
> restrain, and additional harmonic restrain on complex B .
> In the input file if i used only one restrain highlighted in red or
> green , the job finish normally , but when i combine the two restrain
> the job fail. Can you advise me on how to write the input file with two
> restrain.
>
....
> ioutfm = 1,
> ig = -1,
> ntr = 1,
> /
> Hold the B complex fixed
> 200
> ATOM 1 1094
> END
> END
> /
> &wt type='END',
> /
> DISANG=dist.RSTRAIN
> /
You need to change the order of these: the group information block (starting
with "Hold the B complex fixed" needs to come last.
Suggestions: use restraintmask and restraint_wt, rather than a group block;
then there is no confusion about what order things are given;
Also, 200 is a pretty large force constant for a restraint; consider a value
an order of magnitude smaller.
...good luck...dac
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Received on Wed Feb 26 2014 - 05:00:05 PST
