[gmx-users] pdb2gmx -ter

Raghunadha Reddy Burri burri at heineken.chemie.uni-dortmund.de
Fri Jul 9 12:09:27 CEST 2004

Dear GMX users,

I have a small question, 

I have a peptide WITHOUT any N & C terminus but I want simulate with  N & C 
terminus "ACE - peptide - NME" 

When I using 

pdb2gmx -f -ter -ignh

3: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)

Select N-terminus type (start)
 0: NH3+
 2: NH2
 3: None

What I can select now?

means I was confused that asking for present peptide terminus (which have 
None) or which I need .......

Thank you for your time

Looking for positive response 


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