[gmx-users] disabling pbc while using trjconv

Irem Altan irem.altan at duke.edu
Wed Jan 20 21:05:02 CET 2016


It did the trick, thanks!

Best,
Irem

> On Jan 20, 2016, at 1:04 PM, Peter Stern <peter.stern at weizmann.ac.il> wrote:
> 
> First try the trjconv option -pbc no jump.
> 
> Peter
> 
> Sent from my iPad
> 
>> On 20 בינו׳ 2016, at 19:50, Irem Altan <irem.altan at duke.edu> wrote:
>> 
>> Hi,
>> 
>> When generating trajectories with trjconv in .pdb format, is it possible to have the coordinates unwrapped? What I mean by this is to have coordinates the way they were in the original protein .pdb file: not wrapped into the unit cell (so that the protein is a single piece).
>> 
>> Best,
>> Irem
>> -- 
>> Gromacs Users mailing list
>> 
>> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>> 
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> 
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
> -- 
> Gromacs Users mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.



More information about the gromacs.org_gmx-users mailing list