It seems your topology does not contain any information about number of
atoms etc ...
Does your file end with lines like this (for example):
...
[ molecules ]
; Compound #mol
Protein 1
NA+ 12
SOL 1589
OZGE ENGIN a écrit :
Hi all,
I have a problem with position-restrained (pr) dynamics of a charged residue in
a water box. Up to the position-restrained step, the method worked well;
however, it gave the following error in the pr step:
Fatal error:
number of coordinates in coordinate file (lysine_b4pr.gro, 767)
does not match topology (lysine.top, 0)
I could not understand the error because the lysine.top file has already
contained the appropriate numbers of atoms defined for protein, ion, and
solvent molecules. Moreover, I used the same topology file in the preceding
step and it worked. So, what may be the problem?
Thanks in advance!
Ozge Engin
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_______________________________________________________
Sébastien SANTINI, PhD
http://sebastien.santini.free.fr
CBMN, Faculté Universitaire des Sciences Agronomiques
Passage des déportés, 2
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