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heating/eq steps on implicit solvent MD
#37667 09/28/19 07:18 AM
Joined: Jul 2019
Posts: 2
Z
zahrat7 Offline OP
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Z
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Hi All,
I am new in CHARMM and would like to do implicit solvent MD on my model. Have prepared inputs with CHARMM-GUI and test it for short MD. have noticed that it just including min and dynamic/production steps so I am wondering it makes sense to add heating/eq stapes before real dynamic into it or would be failed because there is no solvent/water box to do heating/eq calculations. however,tried some tests on implicit model, heating was fine but got this error in NPT:
RDSLVPAR> WARNING: ATOM FOR SOLV OND DOESNT EXIST
IUNREA = 11 IUNWRI = 12 IUNOS = -1
IUNCRD = 13 IUNVEL = -1 KUNIT = -1

***** LEVEL -3 WARNING FROM *****
***** EOF during read
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5
Thanks in advanced
Cheers
Zahra

Last edited by zahrat7; 09/28/19 07:18 AM.
Re: heating/eq steps on implicit solvent MD
zahrat7 #37668 09/28/19 03:30 PM
Joined: Sep 2003
Posts: 8,425
rmv Offline
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Due to the lack of supporting information, It is difficult to comment; the READ BEFORE POSTING topic is fairly clear about the need for some details in a post. A few points--
  • Try simply proceeding with the CHARMM-GUI inputs and see what happens
  • NPT with implicit solvent is what does not make sense
  • Post your input, and maybe some output; see the READ BEFORE POSTING topic for guidelines on how and when to include .txt file attachments in a post.


Rick Venable
computational chemist


Moderated by  John Legato, lennart 

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