AMBER Archive (2009)

Subject: Re: [AMBER] cpin error

From: case (case_at_biomaps.rutgers.edu)
Date: Tue Sep 01 2009 - 07:23:04 CDT

On Tue, Jul 28, 2009, Rukman Hertadi wrote:
>
> > I have prepared cpin file accoring to the instruction in amber 9 manual,
> > however, I got the following error message: "Too many value for NAMELIST
> > variable, unit 18, file cpin, line 44, position 57"

Sorry to be so slow in replying -- this one slipped through (between) the
cracks....

The error message is unusally explicit and helpful here: the program is
complaining in reading in the residue names, stopping at about residue 50.
A quick read-through of the code suggests that you need to increase the value
of TITR_RES_C in dynph.h from its current value of 50 to some larger value.

[There is a check in mdread.f to see if trescnt is too big, but it is flawed:
it doesn't take place until after the namelist is read in, but the namelist
read itself will fail if trescnt is too big. I'm hoping Adrian's people can
fix this....]

Bear in mind that this means you are trying to simulate a number of titrating
residues that is larger than was contemplated when the code was written...you
will have to take care that you get enough sampling of protonation states.

...good luck..sorry again for the slow reply...dac

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