[gmx-users] Re: gmx-users Digest, Vol 114, Issue 75

> > "Not working" is too vague a symptom for anyone to guess what the problem > > is, sorry. > > > > Mark > > On Oct 24, 2013 9:39 AM, "Santu Biswas" > wrote: > > > > > dear users, > > > > > >

[gmx-users] Re: gmx-users Digest, Vol 114, Issue 64

> > > > "Not working" is too vague a symptom for anyone to guess what the problem > is, sorry. > > Mark > On Oct 24, 2013 9:39 AM, "Santu Biswas" wrote: > > > dear users, > > > > I am performing 500ps mdrun in

[gmx-users] g_hbond and g_rdf in vacuum

dear users, I am performing 500ps mdrun in vacuum for polypeptide(formed by 10-residues leucine) using gromacs_4.5.5(double-precision) using opls-aa/L force field.Input file for 500ps mdrun is given below title= peptide in vaccum cpp= /lib/cp

[gmx-users] SR-coulomb energy

Dear users, I have performed an simulation of polypeptide(5-residues of alanine) in vacuum using gmx_4.5.5 (Double Precision). For this, I am using all cutoff=0 with no pbc. The input mdp file for the simulation is given below title= peptide in vaccum cpp

[gmx-users] Re: gmx-users Digest, Vol 105, Issue 43

thank you Justin.Now it is fine. > -- > > Message: 1 > Date: Wed, 9 Jan 2013 22:50:13 +0530 > From: SANTU BISWAS > Subject: [gmx-users] energy-mimisation-problem > To: gmx-users@gromacs.org > Message-

[gmx-users] Re: energy-mimisation-problem

On Sun, Nov 25, 2012 at 9:08 PM, SANTU BISWAS wrote: > dear users, > >When performing a energy minimization of a > polypeptide(formed by lysine-5-residues) in vacuum box by using > Steepest Descent and also Conjugate Gradient methods in gromacs double > prec