[gmx-users] Dear Sir

2013-06-27 Thread Sathish Kumar
Fatal error: [ file spc.itp, line 32 ] Atom index (1) in bonds out of bounds (1-0). This probably means that you have inserted topology section settles in a part belonging to a different molecule than you intended to. in that case move the settles section to the right molecule the above error i

Re: [gmx-users] Dear Sir

2013-06-27 Thread Justin Lemkul
On 6/27/13 5:59 AM, Sathish Kumar wrote: Fatal error: [ file spc.itp, line 32 ] Atom index (1) in bonds out of bounds (1-0). This probably means that you have inserted topology section settles in a part belonging to a different molecule than you intended to. in that case move the settles

[gmx-users] Dear Sir !

2008-12-18 Thread Venkat Reddy
how to save the coordinates of atoms at regular intervals that were generated during mdrun ?? Is it automatic or we need to modify .mdp file Venkat Reddy Chirasani M.Tech Bioinformatics UNIVERSITY OF HYDERABAD ___ gmx-users mailing list

Re: [gmx-users] Dear Sir !

2008-12-18 Thread Carsten Kutzner
On Dec 18, 2008, at 10:25 AM, Venkat Reddy wrote: how to save the coordinates of atoms at regular intervals that were generated during mdrun ?? Is it automatic or we need to modify .mdp file Hi, The 'nstxout' and 'nstxtcout' entries in the mdp file allow you to set how often the