Re: [gmx-users] Fwd: x2top(4.0.7). More.

2010-01-17 Thread Vitaly V. Chaban
Justin, Thanks. The problem was that I didn't use "-nopbc" option. Vitaly On Sun, Jan 17, 2010 at 7:11 PM, Justin A. Lemkul wrote: > > > Vitaly V. Chaban wrote: >> >> And more. What is the algorithm to detect that the proper atom group? >> Is it based both on the atom names in PDB and interato

Re: [gmx-users] Fwd: x2top(4.0.7). More.

2010-01-17 Thread Justin A. Lemkul
Vitaly V. Chaban wrote: And more. What is the algorithm to detect that the proper atom group? Is it based both on the atom names in PDB and interatomic distances? So if we have for example Oopls_236-0.5 15.9994 1C 0.123 and in the submitted structure r(C-O)=0.126 - what it be re

[gmx-users] Fwd: x2top(4.0.7). More.

2010-01-17 Thread Vitaly V. Chaban
And more. What is the algorithm to detect that the proper atom group? Is it based both on the atom names in PDB and interatomic distances? So if we have for example Oopls_236-0.5 15.9994 1C 0.123 and in the submitted structure r(C-O)=0.126 - what it be recognized? Thanks in advance