[gmx-users] Force-field files location and order of reading in Gromacs 4.5.2

[Karel Berka]

Hi all,

I have detected that preference in reading forcefield files in Gromacs 4.5
has probably been changed from Gromacs 4.0.x and older.
In older gromacs, when there was forcefield with modification present in my
working directory, then it was read preferentially, but now it seems that
forcefield is primarily read from /share/top directory - Am I right?

In 4.5.2 I have tried to have modified gromos53a6.ff in my working
directory, but the modification was not used by gromacs.

The only way around was to rename the files in any of these manners:

1) directory to gromos53a6b.ff and
forcefield.itp therein to have include gromos53a6b.ff/ffnonbonded.itp and
gromos53a6b.ff/ffbonded.itp
and point md.top to gromos53a6b.ff/forcefield.itp

or
2) simply copy all files from ff directory to root and mention them in
md.top (forcefield.itp has to be changed afterwards)

However both of these modifications are rather messy.
-- 
Zdraví skoro zdravý
Karel "Krápník" Berka

****************************************************************
RNDr. Karel Berka, Ph.D.
Palacký University in Olomouc
Faculty of Science
Department of Physical Chemistry
tř. 17. listopadu 1192/12
771 46 Olomouc
tel: +420-585634769
fax: +420-585634769
e-mail: karel.berka at upol.cz

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