OK, thanks. But please let me know something: Is the "pressure coupling with absolute position restraints" is an option to fix a volume significantly? If yes, then It's me to think about keeping fix the volume of my system or not. Thanks, believe me I got this point through the mailing list :-)
Sincerely, Shima ________________________________ From: Justin Lemkul <[email protected]> To: Shima Arasteh <[email protected]>; Discussion list for GROMACS users <[email protected]> Sent: Tuesday, August 14, 2012 12:08 AM Subject: Re: [gmx-users] grommp warning On 8/13/12 12:36 PM, Shima Arasteh wrote: > Dear gmx users, > > I'm simulating a system of protein and water. In NPT equilibration step, I > get the error of too many warnings. > Anybody knows about this warning? > Yes, and there are several posts in the list archive explaining its origin, interpretation, and solution. > The warning is : > > WARNING 1 [file NPT.mdp]: > You are using pressure coupling with absolute position restraints, this > will give artifacts. Use the refcoord_scaling option. > You need to set a sensible value for the quoted option. Consult the manual and list archive. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
