Re: [AMBER] Restrain distance for Umbrella Sampling

From: David A Case <>
Date: Mon, 8 Oct 2018 11:08:08 -0400

On Mon, Oct 08, 2018, emanuele falbo wrote:
> $AMBERHOME$/makeDIST -upb 7col.dist -pdb temp.pdb -rst RST.dist
> I get the following error
> "
> ERROR no map function for HH31 ACE :data= 1 ACE HH31 1 ACE CHE3 2.0 "

ACE is not a standard residue, and is not in the $AMBERHOME/dat/map.*
databases. You'd have to add it, since atoms don't map to themselves by

Simplest thing is to avoid using makeDIST_RST: just create the &rst namelist
block by hand. This is generally what is expected for a small number of
restraints. The makeDIST_RST script was designed for things like NMR
datasets, where one might have hundreds or thousands of restraints to
create, and the 7column input files are being created by other software.

...good luck....dac

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Received on Mon Oct 08 2018 - 08:30:01 PDT
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