Thanks, I commented out the settles block in tip4p2005cw.itp and it worked!
Best,
Irem
On Feb 18, 2016, at 8:36 AM, Justin Lemkul
mailto:jalem...@vt.edu>> wrote:
On 2/17/16 6:29 PM, Irem Altan wrote:
Thanks! It solved most of the problem.
I am now getting an error during energy minimization:
On 2/17/16 6:29 PM, Irem Altan wrote:
Thanks! It solved most of the problem.
I am now getting an error during energy minimization:
The [molecules] section of your topology specifies more than one block of
a [moleculetype] with a [settles] block. Only one such is allowed. If you
are trying to p
Thanks! It solved most of the problem.
I am now getting an error during energy minimization:
The [molecules] section of your topology specifies more than one block of
a [moleculetype] with a [settles] block. Only one such is allowed. If you
are trying to partition your solvent into different *grou
On 2/17/16 5:41 PM, Irem Altan wrote:
Hi,
I would like to use TIP4P2005 with Gromacs 4.6.5 for a protein simulation with
water. I have the .itp and .gro files for the model.
I am using a slightly modified version of the Amber forcefields, so I have a
folder called amber99sb.ff in my working
Hi,
I would like to use TIP4P2005 with Gromacs 4.6.5 for a protein simulation with
water. I have the .itp and .gro files for the model.
I am using a slightly modified version of the Amber forcefields, so I have a
folder called amber99sb.ff in my working directory. I have added a file called
tip
