2011/4/10 Mark Abraham :
> On 10/04/2011 10:58 AM, devicerandom wrote:
> A polite request for correct behaviour is suitable. Use of ALL CAPS is also
> a breach of netiquette. :-)
Ouch. I just wanted to convey strength, it's not like I WROTE ALL THE
MAIL IN ALL CAPS :-)
However, will remember it n
2011/4/10 Mark Abraham :
> On 10/04/2011 11:44 AM, Justin A. Lemkul wrote:
>>
>> Maybe this is unrelated to the underlying problem, but hopefully it helps
>> in the long run. Nothing worse than a reviewer saying, "Nice project, but
>> 100% of the data are junk."
>
> "Bad idea, and 100% of the data
On 10/04/2011 11:44 AM, Justin A. Lemkul wrote:
Maybe this is unrelated to the underlying problem, but hopefully it
helps in the long run. Nothing worse than a reviewer saying, "Nice
project, but 100% of the data are junk."
"Bad idea, and 100% of the data are junk" ? :-)
Mark
--
gmx-users
Luis Miguel Medina Solano wrote:
Hello,
I used a -maxwarn 5, but I only obtain 1 warning, (about obsolete entries that
the .mdp file has).
I used a solute-box distance of 0.34 in order to reduce the simulation box. I used before a solute-box distance of 1 nm and the problem persist.
Don'
Hello,
I used a -maxwarn 5, but I only obtain 1 warning, (about obsolete entries that
the .mdp file has).
I used a solute-box distance of 0.34 in order to reduce the simulation box. I
used before a solute-box distance of 1 nm and the problem persist.
my .mdp file is the next:
; VARIOUS PREPR
Luis Miguel Medina Solano wrote:
Hello,
I'm very sorry for the way I reply, the truth is that i didn't know how
else to reply (it is my first time posting here).
the script to generate the REMD is:
#!/bin/bash
# ff opsla and water spc
#
echo -e "14\n4\n3\n3 0" |pdb2gmx -f 1.pdb -o inib4em.
Hello,
I'm very sorry for the way I reply, the truth is that i didn't know how else to
reply (it is my first time posting here).
the script to generate the REMD is:
#!/bin/bash
# ff opsla and water spc
#
echo -e "14\n4\n3\n3 0" |pdb2gmx -f 1.pdb -o inib4em.pdb -p topol.top -ignh
-ter
editco
On 10/04/2011 10:58 AM, devicerandom wrote:
Hi Luis,
First of all, NEVER REPLY IN PRIVATE when dealing with a mailing list
thread. It's a serious breach of netiquette.
Mailing lists are designed to be public and searchable. People help
other people on a mailing list so that the answer is pub
Hi Luis,
First of all, NEVER REPLY IN PRIVATE when dealing with a mailing list
thread. It's a serious breach of netiquette.
Mailing lists are designed to be public and searchable. People help
other people on a mailing list so that the answer is public and other
people can look for the soluti
On 09/04/11 06:34, Luis Miguel Medina Solano wrote:
Hello,
Right now I'm trying to perform a REMD simulation of a poly-alanine
peptide, using 43 replicas ranging from 300-500 K. the procedure I'm
using is the following:
1. Energy minimization of the peptide in vacuum
2. generation of the simulat
Hello,
Right now I'm trying to perform a REMD simulation of a poly-alanine peptide,
using 43 replicas ranging from 300-500 K. the procedure I'm using is the
following:
1. Energy minimization of the peptide in vacuum
2. generation of the simulation box. a dodecahedron box.
3. filling the simul
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