Re: [gmx-users] water simulation

2010-02-23 Thread Justin A. Lemkul
Amit Choubey wrote: Hi everyone, I am afraid this is not really a gromacs related question. Could anyone refer me to a review paper which discusses about simulating water? Does any of them gives a comparative and complete study of molecular dynamics with water , answering questions like whi

Re: [gmx-users] water simulation

2009-08-25 Thread Justin A. Lemkul
abhijit kayal wrote: --- Program grompp, VERSION 4.0.4 Source code file: topio.c, line: 415 Fatal error: Syntax error - File topol.top, line 4 Last line read: '[ atomtypes ]' Invalid order for directive atomtypes --

Re: [gmx-users] water simulation

2009-08-25 Thread Justin A. Lemkul
abhijit kayal wrote: Hi everyone, I am new to the GROMACS.In GROMACS there is a example of water(spc model).But after the command grompp -the output file water.tpr should generate.But it is not giving the output.So what kind of changes have to be done in grompp.mdp,topol.top,