subject:"\[gmx\-users\] constraints algorithm"

Re: [gmx-users] constraints algorithm

2012-07-23 Thread Mark Abraham

On 24/07/2012 2:37 PM, tarak karmakar wrote: Dear All, In a protein simulation I imposed one bond constraint by incorporating the "[constraints]" block in topology file. On the other hand in .mdp file I have imposed constraints for the covalent hydrogen bonds by implementing the LINCS algo

[gmx-users] constraints algorithm

2012-07-23 Thread tarak karmakar

Dear All, In a protein simulation I imposed one bond constraint by incorporating the "[constraints]" block in topology file. On the other hand in .mdp file I have imposed constraints for the covalent hydrogen bonds by implementing the LINCS algorithm. After a short equilibration run I see the