Re: [gmx-users] Incomplete ring

2010-06-18 Thread Justin A. Lemkul
you zou wrote: Hi again, Thank you, I added missing atoms with emacs, but my question is this ring doesn't have to be complete and if I add missing atoms with HIS680's name, I change its structure. Is it true? All structures have to be complete in order for pdb2gmx to process them. The on

[gmx-users] Incomplete ring

2010-06-18 Thread you zou
Hi again,Thank you, I added missing atoms with emacs, but my question is this ring doesn't have to be complete and if I add missing atoms with HIS680's name, I change its structure. Is it true? > Hi Users, > > I have a .pdb file, in this file when I want to use pdb2gmx command > there is this er

Re: [gmx-users] Incomplete ring

2010-06-17 Thread David van der Spoel
On 2010-06-17 21.06, you zou wrote: Hi Users, I have a .pdb file, in this file when I want to use pdb2gmx command there is this error massage: Fatal error: Incomplete ring in HIS680 this aminoacid is not complete in general, I don't know how can I complete this such that I don't add HIS for com

[gmx-users] Incomplete ring

2010-06-17 Thread you zou
Hi Users, I have a .pdb file, in this file when I want to use pdb2gmx command there is this error massage:Fatal error:Incomplete ring in HIS680 this aminoacid is not complete in general, I don't know how can I complete this such that I don't add HIS for complete? Please give me a hint. Thank you