thanks to you two, mark & justin! that's it ...
-maxsol was the keyword for this problem. (which i actually could have
found it myself if having looked carefully after typing "genbox -h")
Am 09.01.2012 13:57, schrieb Mark Abraham:
On 9/01/2012 11:24 PM, Vedat Durmaz wrote:
Am 09.01.2012
On 9/01/2012 11:24 PM, Vedat Durmaz wrote:
Am 09.01.2012 12:37, schrieb Mark Abraham:
On 9/01/2012 9:00 PM, Vedat Durmaz wrote:
hi guys,
i have a molecular system that i want to simulate many times with
differing initial conditions, but each with the same number of
(solvent) atoms! i'm usin
Vedat Durmaz wrote:
Am 09.01.2012 12:37, schrieb Mark Abraham:
On 9/01/2012 9:00 PM, Vedat Durmaz wrote:
hi guys,
i have a molecular system that i want to simulate many times with
differing initial conditions, but each with the same number of
(solvent) atoms! i'm using gromacs 4.5.4 ...
Am 09.01.2012 12:37, schrieb Mark Abraham:
On 9/01/2012 9:00 PM, Vedat Durmaz wrote:
hi guys,
i have a molecular system that i want to simulate many times with
differing initial conditions, but each with the same number of
(solvent) atoms! i'm using gromacs 4.5.4 ...
Use different values f
On 9/01/2012 9:00 PM, Vedat Durmaz wrote:
hi guys,
i have a molecular system that i want to simulate many times with
differing initial conditions, but each with the same number of
(solvent) atoms! i'm using gromacs 4.5.4 ...
Use different values for gen_seed. By the time you equilibrate the
hi guys,
i have a molecular system that i want to simulate many times with
differing initial conditions, but each with the same number of (solvent)
atoms! i'm using gromacs 4.5.4 ...
genbox with "-cs" gives me different numbers of solvent molecules.
putting more than 20,000 tip4p molecules w
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