[CPMD-list] GROMACS/CPMD with ESP

[Christian Seifert]

Hi.

I need the ESP charges of the QM Atoms of a GROMACS/CPMD simulation, but it is 
only available for EGO(=IFTYPE.EQ.1). See: line 916 of egointer.F 
(version:CPMD-3.11.1):
IF(TEXTFLD.AND.IFTYPE.EQ.1) THEN
...
[ESP]
...
ENDIF

May I just edit the IF command or would that induce failures in the 
calculation?

GROMACS reads the charges from the qmoutput.out, but if they are always zero, 
there would be no sense.

Greets,
Christian.

-- 
B. Sc. Christian Seifert
Department of Biophysics
University of Bochum
ND 04/67
44780 Bochum
Germany
Tel: +49 (0)234 32 28363
Fax: +49 (0)234 32 14626
E-Mail: cseifert at bph.rub.de
Web: http://www.bph.rub.de