[gmx-users] Orders of the residues in gromacs

2012-02-03 Thread Mark Abraham
On 3/02/2012 7:26 PM, Du Jiangfeng (BIOCH) wrote: Dear Justin and Jiangguo, It's still the issue about residue numbering. Actually, the gromacs version is 4.5.3, and I am using Martini coarse grained simulation, where I presume that gromacs reads residues from .gro file randomly, because there

[gmx-users] Orders of the residues in gromacs

2012-02-03 Thread Joaquim Rui de Castro Rodrigues
ent Cardiovascular Research Institute Maastricht Department of Biochemistry P.O. Box 616 Mobile: +31-681741859 FAX: +31-43-3884159 6200 MD Maastricht The Netherlands -- Message: 4 Date: Thu, 02 Feb 2012 12:43:17 -0500 From: "Justin A. Lemkul"

Re: [gmx-users] Orders of the residues in gromacs

2012-02-02 Thread Jianguo Li
ject: [gmx-users] Orders of the residues in gromacs Dear Friends, I want to measure some data of a special residue, for instance TRP143, from my MD result. But i encountered a problem. The residue number 143 is ordered in .gro file, while it seems the residue orders is random in gromacs. It

Re: [gmx-users] Orders of the residues in gromacs

2012-02-02 Thread Justin A. Lemkul
Du Jiangfeng (BIOCH) wrote: Dear Friends, I want to measure some data of a special residue, for instance TRP143, from my MD result. But i encountered a problem. The residue number 143 is ordered in .gro file, while it seems the residue orders is random in gromacs. It points to another residu

[gmx-users] Orders of the residues in gromacs

2012-02-02 Thread Du Jiangfeng (BIOCH)
Dear Friends, I want to measure some data of a special residue, for instance TRP143, from my MD result. But i encountered a problem. The residue number 143 is ordered in .gro file, while it seems the residue orders is random in gromacs. It points to another residue when I specify residue num