What is actually blowing up? The protein or the phosphate ions? Do the phosphate ions run OK by themselves in water?
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of bharat gupta Sent: Wednesday, 28 September 2011 12:48 PM To: [email protected]; Discussion list for GROMACS users Subject: Re: [gmx-users] Re: simulation of protein/water and phosphate ion Hi, I tried simulating the system again but this time with 2 phsophate ion and the charge of the system was neutralized by adding 6 sodium ions . After minimizing , I equilibrated for 500 ps but I got "LINCS" error around 300ps. It's happening due to the addition of phosphate ions as I have simulated my protein in water earlier without any problem. During nvt quilibration the temperature coupling settings were for Protein and Non protein groups. Do I have to make groups for Protein and water_ion. Please comment?? On Tue, Sep 27, 2011 at 7:09 PM, Justin A. Lemkul <[email protected]<mailto:[email protected]>> wrote: bharat gupta wrote: HI, I have tried simulating my protein (GFP) solvated with water molecules and 10 phosphate ions. During the md run step the system starts exploding after 500 ps. What could be the reason for this . I know this is happening due to the addition of phosphate ion but I need to study the binding of ions . So, what shall I do ?? http://www.gromacs.org/Documentation/Terminology/Blowing_Up#Diagnosing_an_Unstable_System -Justin -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu<http://vt.edu> | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list [email protected]<mailto:[email protected]> http://lists.gromacs.org/mailman/listinfo/gmx-users 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]<mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : [email protected]<mailto:[email protected]>
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