Re: [gmx-users] keep the nanotube cylindrical.

2012-05-10 Thread Elton Carvalho
On Sat, May 5, 2012 at 7:27 PM, Za Pour za.p...@yahoo.com wrote: Dear gmx users I am simulation a system including carbon nanotube+water.I have done these things: However as I looked into the nvt.gro I realized that the cylindrical shape of carbon nanotube  has been changed.I am not sure

[gmx-users] keep the nanotube cylindrical.

2012-05-05 Thread Za Pour
Dear gmx users I am simulation a system including carbon nanotube+water.I have done these things: 1. I copied oplsaa.ff folder in my working directory 2. I added following lines to atomname2type.n2t C    opls_995    0  12.011  2    C  0.142  C 0.142 C    opls_996    0  12.011  3    C 

Re: [gmx-users] keep the nanotube cylindrical.

2012-05-05 Thread Justin A. Lemkul
On 5/5/12 1:27 PM, Za Pour wrote: Dear gmx users I am simulation a system including carbon nanotube+water.I have done these things: 1. I copied oplsaa.ff folder in my working directory 2. I added following lines to atomname2type.n2t C opls_995 0 12.011 2 C 0.142 C 0.142 C opls_996 0 12.011 3