Re: [gmx-users] Protein in GdmCl solution

2013-02-18 Thread Justin Lemkul
On 2/18/13 9:54 AM, Biswajit Gorai wrote: Dear Justin, Thanks a lot for your reply. As u mentioned, I edited the mass as follows: [ atoms ] ; nr type resnr residue atom cgnr charge mass typeBch argeB 1 CA 1GDM C1 10.99610 12.010

Re: [gmx-users] Protein in GdmCl solution

2013-02-18 Thread Biswajit Gorai
Dear Justin, Thanks a lot for your reply. As u mentioned, I edited the mass as follows: [ atoms ] ; nr type resnr residue atom cgnr charge mass typeBch argeB 1 CA 1GDM C1 10.99610 12.01 2 N2 1GDM N1

Re: [gmx-users] Protein in GdmCl solution

2013-02-18 Thread Justin Lemkul
On 2/18/13 6:29 AM, Biswajit Gorai wrote: Dear GMX Users, Past few months I am struggling to unfold my protein using Guanidinium (GDM) solutions (3,4,5,6 M). I already did temperature (upto 498 K) induced unfolding, and able to get expected results in 60 ns. For GDM (6M), I did simulation upto