[gmx-users] grompp error

Yang Ye leafyoung81-group at yahoo.com
Thu Jun 22 11:26:29 CEST 2006

Hi, Mahnam

Your top file could be wrong. Would you please paste here?

Yang Ye

Mahnam wrote:
> In God We Trust
> Hello Dear proof David van der Spoel 
> I want to do energy minimization on bilirubin in HSA with OPLS force 
> feid .Unfortunately x2top command doesn't work and  I made topology 
> file of bilirubin by hand and included it in topology file of HSA .I 
> also made GRO of bilirubin and pasted it to GRO file of protein ,but 
> when I run grompp ,it says:
> *Fatal error:
> Invalid order for directive defaults, file ""ffoplsaa.itp"", line 18*
> *
> *Would you please tell me what does it mean and what I must do?
> I attached top file of bilirubin to this mail. 
> Many thanks in advance for your help and your reply.
> Sincerely yours
> Karim Mahnam
> Institute of  Biochemistry  and  Biophysics (IBB)
> Tehran University
> P.O.box 13145-1384
> Tehran
> Iran
> http://www.ibb.ut.ac.ir/
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