[gmx-users] g_rms problem

Albert mailmd2011 at gmail.com
Sun Oct 28 16:53:38 CET 2012


On 10/28/2012 01:19 PM, Christopher Neale wrote:
> How many atoms are in each .pdb file?
>
> for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |head
> for i in $(ls *pdb); do grep ^ATOM $i|wc -l; done |sort -n |tail
>
> Chris.

Hi Chris:

  they are 1838 atoms in each PDB file and all of them are full atoms. I 
run the command you provide and I got:

1838
1838
1838
1838
1838
1838
1838
1838
1838
1838
1838
1838

When I try to reuse g_rms, the problem is still the same.

thank you very much




More information about the gromacs.org_gmx-users mailing list