[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+
1: ZWITTERION_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
Burri
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