[gmx-users] problem with position-restrained dynamics of a charged system
OZENGIN at KU.EDU.TR
Tue May 22 14:15:15 CEST 2007
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:
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!
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