[gmx-users] Amorphous polymer and periodic box
mo_alaei at hotmail.com
Sun Aug 18 10:04:28 CEST 2002
Dr.spoel wrote at 17 Aug 2002 11:10:08:
>If you do not have an infinite molecule it is usually fine, as long as
>your molecule is shorter than 3 box lengths, otherwise the same env.
>var. has to be set.
I don't understand words env. and var. .
I wrote at Sat, 17 Aug 2002 08:57:49 :
There are some initial steps for MD simulation of Amorphous polymer:
1-The periodic box,which is usually cubic are chosen
2-Then chain propagation takes place.As the chain propagates out of the
periodic box through one face,it enters the box through the opposite
face.Replication of the box thus produces correctly covalently connected
therefore,I can't accommodate some chain polymer in a (periodic )box
Can gromacs do it(second step)?
Join the worlds largest e-mail service with MSN Hotmail.
More information about the gromacs.org_gmx-users