Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

Thanks for clarification.. On Sat, 19 May 2018, 11:11 pm Justin Lemkul, wrote: > > > On 5/19/18 1:37 PM, Soham Sarkar wrote: > > Thanks for your reply Justin... > > But these pressure I provided here are by doing the gmx energy -f > energy.edr > > And then selecting the

Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

On 5/19/18 1:37 PM, Soham Sarkar wrote: Thanks for your reply Justin... But these pressure I provided here are by doing the gmx energy -f energy.edr And then selecting the pressure from the list. It only shows these values for respective temperature windows after 1st stage of equillibration..

Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

Thanks for your reply Justin... But these pressure I provided here are by doing the gmx energy -f energy.edr And then selecting the pressure from the list. It only shows these values for respective temperature windows after 1st stage of equillibration.. What should I do? How do I know what is the

Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

On 5/19/18 8:45 AM, Soham Sarkar wrote: Thanks for reply.. but what is the actual pressure of the system? You mentioned it as the instantaneous pressure Instantaneous simply refers to the value at any given time point; these will fluctuate wildly, particularly for a tiny system like yours,

Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

Thanks for reply.. but what is the actual pressure of the system? You mentioned it as the instantaneous pressure On Sat, 19 May 2018, 6:03 pm Mark Abraham, wrote: > Hi, > > This is normal for instantaneous measurements of pressure. See >

Re: [gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

Hi, This is normal for instantaneous measurements of pressure. See http://www.gromacs.org/Documentation/Terminology/Pressure Mark On Sat, May 19, 2018, 13:04 Soham Sarkar wrote: > Dear All, > I have a small system including a 4 residue peptide. I have chosen 8 >

[gmx-users] Does a logical pressure (1 Bar) can be reached in REMD?

Dear All, I have a small system including a 4 residue peptide. I have chosen 8 temperature windows for doing REMD simulation of this system. After the temperature convergence of the 8 systems in the 1st stage of equillibration run, the obtained pressure are quite absurd, which is not change that