AMBER Archive (2009)

Subject: Re: [AMBER] atom type

• Previous message: Robert Duke: "Re: [AMBER] use of random seed in multiple runs"
• In reply to: Taufik Al-Sarraj: "Re: [AMBER] atom type"
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Hi,
I just want to close this thread properly, after looking more closely at
the atom types, i realized that there are mistakes in my atom types
assignments.
C=O should not be 'c2' but 'c' and the nitrogen in my molecule is type
'n' not 'n3'

now leaprc.gaff has all the parameters i need, which makes sense to me.

Best,
Taufik

Taufik Al-Sarraj wrote:
> i will use the parmchk output, Thank you David and William
>
> I just thought that such common parameters might be in general amber
> forcefield.
>
> Best,
> Taufik
>
> David A. Case wrote:
>> On Thu, Jun 04, 2009, Taufik Al-Sarraj wrote:
>>
>>> Could not find angle parameter: c3 - n3 - c2
>>
>> You need to run parmchk to get estimates for parameters like these.
>>
>> ....dac
>>
>>
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• Previous message: Robert Duke: "Re: [AMBER] use of random seed in multiple runs"
• In reply to: Taufik Al-Sarraj: "Re: [AMBER] atom type"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]