Re: [gmx-users] au-protein simulation, water constraint_algorithm

2013-01-19 Thread Justin Lemkul
On 1/19/13 10:46 AM, fatemeh ramezani wrote: Dr. Justin In GOLP paper is written: Water molecules were kept rigid with the SETTLE algorithm, but in its commented md.mdp file is written define = ;GOLP has been tested with lincs only constraint = none constraint_algorithm =

[gmx-users] au-protein simulation, water constraint_algorithm

2013-01-19 Thread fatemeh ramezani
Dr. Justin In GOLP paper is written: Water molecules were kept rigid with the SETTLE algorithm, but in its commented md.mdp file is written define  =     ;GOLP has been tested with lincs only constraint =  none constraint_algorithm   = lincs according to manual, SETTLE can be s