On 9/22/13 9:32 PM, Nilesh Dhumal wrote:
Thanks.
I have total 128 EMI and 128 ETS. To find the solution I test for 2 EMI
and 2 ETS.
How can I define for 128 EMI and 128 ETS ?
List 128 EMI consecutively, followed by 128 ETS consecutively, and make a
[molecules] directive analogously.
-Ju
Thanks.
I have total 128 EMI and 128 ETS. To find the solution I test for 2 EMI
and 2 ETS.
How can I define for 128 EMI and 128 ETS ?
Nilesh
>
> On 9/22/13 9:18 PM, Nilesh Dhumal wrote:
>> Sorry to paste big files here. (.pdb file and processed.top )
>>
>>
>> pdb file.
>>
>> TITLE Protein
>>
On 9/22/13 9:18 PM, Nilesh Dhumal wrote:
Sorry to paste big files here. (.pdb file and processed.top )
pdb file.
TITLE Protein
REMARKTHIS IS A SIMULATION BOX
CRYST1 34.775 34.775 34.775 90.00 90.00 90.00 P 1 1
MODEL1
ATOM 1 C EMI 1 4.659
Sorry to paste big files here. (.pdb file and processed.top )
pdb file.
TITLE Protein
REMARKTHIS IS A SIMULATION BOX
CRYST1 34.775 34.775 34.775 90.00 90.00 90.00 P 1 1
MODEL1
ATOM 1 C EMI 1 4.659 30.489 15.747 1.00 0.00
ATOM 2 C2 E
On 9/22/13 8:54 PM, Nilesh Dhumal wrote:
Sorry to send email directly to your email address. Because of attachments
it not going through gmx_users.
The proper protocol is to post the files via publicly accessible URL so that
anyone interested in helping may assist.
attached the topology
On 9/22/13 7:13 PM, Nilesh Dhumal wrote:
Hello,
I am doing energy minimization for my system. I am getting following
warnings
Warning: atom name 20 in p2.top and p2.pdb does not match (C - S20)
Warning: atom name 21 in p2.top and p2.pdb does not match (C2 - O21)
Warning: atom name 22 in p2.t
Hello,
I am doing energy minimization for my system. I am getting following
warnings
Warning: atom name 20 in p2.top and p2.pdb does not match (C - S20)
Warning: atom name 21 in p2.top and p2.pdb does not match (C2 - O21)
Warning: atom name 22 in p2.top and p2.pdb does not match (N3 - O22)
Warni
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