Hi,
On Feb 13, 2007, at 9:45 PM, Jones de Andrade wrote:
Hi David.
Ops, you are right. I missexplained, that is what I meant in the
question.
Well, rewriting it to have the proper and correct question:
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, i
Jones de Andrade wrote:
Hi David.
Ops, you are right. I missexplained, that is what I meant in the question.
Well, rewriting it to have the proper and correct question:
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means
Hi David.
Ops, you are right. I missexplained, that is what I meant in the question.
Well, rewriting it to have the proper and correct question:
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means, so, that it
should not
Jones de Andrade wrote:
Hi Erik.
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means, so, that it
should not have any problem, and reduce "independently" the LJ
potentials by a factor of 0.5, and coulombic interations by a
Hi Erik.
Well, I don't even use the [pairtypes] section in my files. Only use
the [pairs] one, in the way explained before. This means, so, that it
should not have any problem, and reduce "independently" the LJ
potentials by a factor of 0.5, and coulombic interations by a factor
of 0.8333, correc
Hi,
On Feb 13, 2007, at 8:31 PM, Jones de Andrade wrote:
1 - In a top file, have the lines like this:
[ defaults ]
; nbfunc com-rulegen-pairs fudgeLJ fudgeQ
12 yes 0.5000 0.8333
#include "ff_moleculeA.itp"
#include "moleculeA.itp"
[ system ]
P
Hi Erik.
Well, first of all thanks a lot for the reply. I hope I do not take
too much time from you or space on the list with this discussion.
I would like to exemplify it, and see if I'm doing it right, or where
there is a mistake. In the worst scenario, there will be an example
for anyone with
Hi,
On Feb 13, 2007, at 6:52 AM, Jones de Andrade wrote:
Hi guys.
Well, I'm not "exactly" trying t reopen an old discussion. I'm
trying to see a different aspect from it, as the subject indicates.
Since the message reproduced below is the last of the "fudges"
questions, I'm worried about
Hi guys.
Well, I'm not "exactly" trying t reopen an old discussion. I'm trying to see
a different aspect from it, as the subject indicates.
Since the message reproduced below is the last of the "fudges" questions,
I'm worried about the fact of the fudgeLJ meaning nothing for the
simulation.
Fir
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